IngredientID 5380

Daucosterol

C27H44O

Relationship Network

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Experiment: 3Herb: 12Ingredient: 1Reference: 6Target: 13Links: 34

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 5380
Core Entity Id: 9169
Source Entity Count: 1
Preferred Name: Daucosterol
Name En
Pubchem Id: 12303924
Smiles Canonical: C([H])([H])([H])C([H])([H])[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])([C@]1([H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]2([H])[C@]3([H])C([H])([H])C([H])=C4 [C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])C4([H])[H])[C@@]3([H])C([H])([H])C1([H])[H])C([H])([H])[H]
Molecular Formula: C27H44O
Molecular Weight: 384.6480
Inchikey: HCXVJBMSMIARIN-PHZDYDNGSA-N
Inchi: InChI=1S/C27H44O/c1-6-18(2)7-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7-9,18-19,21-25,28H,6,10-17H2,1-5H3/b8-7+/t18-,19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
Isomeric Smiles: CC[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
Cas Id: 474-58-8
Ob Score: 12.6917
Mol Logp: 5.8490
Num H Donors: 0
Num H Acceptors: 0
Num Rotatable Bonds: 4
Drug Likeness: 0.2570
Polar Surface Area: 20.0000
Molecular Volume: 329.0000
Alogp: 6.0000

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

(3S,8S,9S,10R,13R,14S,17R)-17-[(1S,4R)-4-Ethyl-1,5-Dimethylhexyl]-10,13-Dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Ol

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(3S,8S,9S,10R,13R,14S,17R)-17-[(E,1R,4R)-1,4-Dimethylhex-2-Enyl]-10,13-Dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Ol

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-Ethyl-1,5-Dimethylhexyl]-10,13-Dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthrene

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

7-Stigmasterol

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Alexandrin_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Beta-Sitosterol 3-O-Glucoside

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Beta-Sitosterol 3-O-Glucoside_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Daucosterin_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Daucosterine

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Daucostero_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Daucosterol_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Stig-Masterol

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(3S,8S,9S,10R,13R,14S,17R)-17-[(1S,4R)-4-Ethyl-1,5-Dimethylhexyl]-10,13-Dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Ol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(3S,8S,9S,10R,13R,14S,17R)-17-[(1S,4R)-4-ethyl-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(3S,8S,9S,10R,13R,14S,17R)-17-[(E,1R,4R)-1,4-Dimethylhex-2-Enyl]-10,13-Dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Ol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(3S,8S,9S,10R,13R,14S,17R)-17-[(E,1R,4R)-1,4-dimethylhex-2-enyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(3S,8S,9S,10R,13R,14S,17R)-17-[(E,1R,4R)-1,4-dimethylhex-2-enyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(3s,8s,9s,10r,13r,14s,17r)-17-[(1s,4r)-4-ethyl-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-ol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(3s,8s,9s,10r,13r,14s,17r)-17-[(1s,4r)-4-ethyl-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-ol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(3s,8s,9s,10r,13r,14s,17r)-17-[(e,1r,4r)-1,4-dimethylhex-2-enyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-ol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(3s,8s,9s,10r,13r,14s,17r)-17-[(e,1r,4r)-1,4-dimethylhex-2-enyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-ol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-Ethyl-1,5-Dimethylhexyl]-10,13-Dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthrene

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-ethyl-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-ethyl-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(8s,9s,10r,13r,14s,17r)-17-[(1r,4r)-4-ethyl-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(8s,9s,10r,13r,14s,17r)-17-[(1r,4r)-4-ethyl-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

7-Dehydrostigmasterol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

7-Dehydrostigmasterol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

7-Stigmasterol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

7-dehydrostigmasterol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

7-dehydrostigmasterol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

7-stigmasterol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

7-stigmasterol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Alexandrin_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Alexandrin_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Alexandrin_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Beta-Sitosterol 3-O-Glucoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Beta-Sitosterol 3-O-Glucoside_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Beta-sitosterol 3-o-glucoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Beta-sitosterol 3-o-glucoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Beta-sitosterol 3-o-glucoside_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Beta-sitosterol 3-o-glucoside_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Beta-sitosterol-beta-d-glucopyranoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Beta-sitosterol-beta-d-glucopyranoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Daucosterin_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Daucosterin_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Daucosterin_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Daucosterine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Daucosterine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Daucosterine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Daucostero_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Daucostero_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Daucostero_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Daucosterol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Daucosterol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Daucosterol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Daucosterol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Daucosterol_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Daucosterol_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Daucosterol_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Dauricine (8CI)

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Dauricine (8CI)

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Dauricine (8Ci)

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Eleutheroside A

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Eleutheroside a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Eleutheroside a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Sitogluside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Sitogluside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Stigmasta-5,22-dien-3-ol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Stigmasta-5,22-dien-3-ol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Stigmasta-5,22-dien-3-ol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Stigmasterol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Stigmasterol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Stigmasterol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Stigmasterol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

alexandrin_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

beta-sitosterol 3-O-glucoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

beta-sitosterol 3-O-glucoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

beta-sitosterol 3-O-glucoside_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

daucosterin_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

daucosterine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

daucostero_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

daucosterol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

daucosterol_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

eleutheroside A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

stigmasta-5,22-dien-3-ol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

stigmasterol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Δ7-stigmasterol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Δ7-stigmasterol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

中国旋覆花;异株荨麻;药用蒲公英;鸦胆子;新疆蓝刺头;小乔木紫金牛;香唐松草;腺梗豨莶;宪庚西线;夏枯草;无梗五加皮;臀形果;天麻;酸枣仁;四尺四棱草;石榴种子;圣地红景天;山矾根;三叶木通根;三七;肉苁蓉;人参 ;木通根;木通;毛莲蒿;马蹄叶;漏卢/山防风;硫球蛇根草;莨菪子;金雀根;藿香;火焰花;黄花败酱;华东蓝刺头;海锦萆薢;枸橼;葛根;干地黄;防风;芳香姜;东北刺人参;滇南红厚壳;丹蔘;丹参;刺五加;穿心莲;川续断;赤芍药;赤芍;草苁蓉;;补骨脂;北马兜铃根;半夏;白头翁;白木通根

Role

TCM_name

Source

TCMBank

Preferred

Name

佛手

Role

TCM_name

Source

TCMBank

Preferred

Name

山慈菇;黄精;半边莲

Role

TCM_name

Source

TCMBank

Preferred

Name

广霍香;五味子;丹蔘(鼠尾草)

Role

TCM_name

Source

TCMBank

Preferred

Name

椰子瓤

Role

TCM_name

Source

TCMBank

Preferred

Name

牛膝;大蓟;商陆;巴豆

Role

TCM_name

Source

TCMBank

Preferred

Name

黄柏(黄檗)

Role

TCM_name

Source

TCMBank

Preferred

Name

Cremastra appendiculata

Role

TCM_name2

Source

TCMBank

Preferred

Name

HUANG BAI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Phytolacca acinosa;BA DOU

Role

TCM_name2

Source

TCMBank

Preferred

Name

YE ZI RANG

Role

TCM_name2

Source

TCMBank

Preferred

Name

ZHONG GUO XUAN FU HUA;YI ZHU QIAN MA;YAO YONG PU GONG YING;YA DAN ZI;XIN JIANG LAN CI TOU;XIAO QIAO MU ZI JIN NIU;XIANG TANG SONG CAO;XIAN GENG XI XIAN;XIAN GENG XI XIAN;XIA KU CAO;WU GENG WU JIA PI;TUN XING GUO;TIAN MA;SUAN ZAO REN;SI CHI SI LENG CAO;SHI LIU ZHONG ZI;SHENG DI HO;LIU QIU SHE GEN CAONG JING TIAN;SHAN FAN GEN;SAN YE MU TONG GEN;SAN QI;ROU CONG RONG;REN SHEN;MU TONG GEN;MU TONG;MAO LIAN HAO;MA TI YE;HUA DONG LAN CI TOU;LANG DANG ZI;JIN QUE GEN;HUO XIANG;HUO YAN HUA;HUANG HUA BAI JIANG;HUA DONG LAN CI TOU;HAI JIN BI XIE;JU YUAN;GE GEN;GAN DI HUANG;FANG FENG;FANG XIANG JIANG;DONG BEI CI REN SHEN;DIAN NAN HONG HOU KE;DAN SHEN;CI WU JIA;CHUAN XIN LIAN;CHUAN XU DUAN;CHI SHAO YAO;CHI SHAO wild;CAO CONG RONG;BU GU ZHI;BEI MA DOU LING GEN;BAN XIA;BAI TOU WENG;BAI MU TONG GEN;BU GU ZHI;

Role

TCM_name2

Source

TCMBank

Preferred

Name

五味子

Role

TCM_name2

Source

TCMBank

Preferred

Name

Achyranthes bidentata;DA JI II;Pokeberry root;Purging Croton

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Amur Corktree

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Asarum sagittarioides;Solomonseal Rhizome;Lobelia chinensis

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Chinese Inula;Dioecious NettIe;Officinal Dandel ion ;Java Brucea ;Sinkiang Globethistle;Small-tree Ardisia*;Tibetan Meadowrue ;GIanduIarstaIk St. PauIswort ;Glandularstalk St. Paulswort;Common Selfheal;Sessileflower Acanthopanax Root-bark;Topeng Pygeum ;Tall Gastrodia;Spine Date Seed ;Fourteech Schnabelia;Pomelo;Integripetal Rhodiola;Caudate Sweetleaf Root;Threeleaf Akebia Root;Sanchi;DesertIiving Cistanche;Ginseng;FiveIeaf Akebia Root ;Fiveleaf Akebia;Hairy Wormwood ;Common Marsharigold;Liukiu Ophiorrhiza*;Black Henbane Seed;Chinese Peashrub Root;Wrinkled Gianthyssop;Curvedflower Phlogacanthus;Dahurian Patrinia;East China Globethistle;Medicinal Citron ;Lobed Kudzuvine Root ;Adhesive Rehmannia Dried Root;Divaricate Saposhnikovia;Aromatic Ginger;Northeast Spineginseng*, Tall Oplopanax;S. Yunnan Beautyleaf;Danshen;Manyprickle Acanthopanax;Common Andrographis;HimaIayan TeaseI ;Common Peony (wiId);Russian Boschniakia;Malaytea Scurfpea;Northern Dutchmanspipe Root;Ternate Pinellia ;Chinese PuIsatiIIa;AustraI Akebia Root;Malaytea Scurfpea ;HUANG HUA BAI JING

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Coconut AIbumen

Role

TCM_name_en

Source

TCMBank

Preferred

Name

FO SHOU

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Pogostemon cablin;Schisandra chinensis;Salvia spp

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(24S)-5,22-Stigmastadien-3beta-ol

Role

alias

Source

HERB_v2

Preferred

Name

(24S)-5,22-Stigmastadien-3beta-ol

Role

alias

Source

itcmdb_public

Preferred

Name

(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R,5R)-5-methylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Role

alias

Source

TCMBank

Preferred

Name

(3S,8S,9S,10R,13R,14S,17R)-17-[(1S,4R)-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Role

alias

Source

TCMBank

Preferred

Name

(3S,8S,9S,10R,13R,14S,17R)-17-[(2S,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Role

alias

Source

TCMBank

Preferred

Name

(8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

Role

alias

Source

TCMBank

Preferred

Name

(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

Role

alias

Source

TCMBank

Preferred

Name

27-nor-(24R)-methylcholest-5,22E-dien-3beta-ol

Role

alias

Source

itcmdb_public

Preferred

Name

27-nor-(24R)-methylcholest-5,22E-dien-3beta-ol

Role

alias

Source

HERB_v2

Preferred

Name

27-nor-ergosta-5,22E-dien-3beta-ol

Role

alias

Source

HERB_v2

Preferred

Name

27-nor-ergosta-5,22E-dien-3beta-ol

Role

alias

Source

itcmdb_public

Preferred

Name

37VY8G1D5A

Role

alias

Source

itcmdb_public

Preferred

Name

37VY8G1D5A

Role

alias

Source

HERB_v2

Preferred

Name

4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenol

Role

alias

Source

TCMBank

Preferred

Name

474-58-8

Role

alias

Source

itcmdb_public

Preferred

Name

474-58-8

Role

alias

Source

HERB_v2

Preferred

Name

481-19-6

Role

alias

Source

HERB_v2

Preferred

Name

481-19-6

Role

alias

Source

itcmdb_public

Preferred

Name

7-Dehydrostigmasterol

Role

alias

Source

HERB_v2

Preferred

Name

7-Dehydrostigmasterol

Role

alias

Source

itcmdb_public

Preferred

Name

7-STIGMASTEROL, DELTA-

Role

alias

Source

itcmdb_public

Preferred

Name

7-STIGMASTEROL, DELTA-

Role

alias

Source

HERB_v2

Preferred

Name

83-48-7

Role

alias

Source

itcmdb_public

Preferred

Name

83-48-7

Role

alias

Source

HERB_v2

Preferred

Name

AIDS-012035

Role

alias

Source

TCMBank

Preferred

Name

Alexandrin

Role

alias

Source

itcmdb_public

Preferred

Name

Alexandrin

Role

alias

Source

HERB_v2

Preferred

Name

BDBM50466093

Role

alias

Source

itcmdb_public

Preferred

Name

BDBM50466093

Role

alias

Source

HERB_v2

Preferred

Name

BSSG

Role

alias

Source

HERB_v2

Preferred

Name

BSSG

Role

alias

Source

itcmdb_public

Preferred

Name

C09419

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL4278464

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL4278464

Role

alias

Source

itcmdb_public

Preferred

Name

Corbisterol

Role

alias

Source

HERB_v2

Preferred

Name

Corbisterol

Role

alias

Source

itcmdb_public

Preferred

Name

Coriandrinol

Role

alias

Source

HERB_v2

Preferred

Name

Coriandrinol

Role

alias

Source

itcmdb_public

Preferred

Name

Daucosterin

Role

alias

Source

itcmdb_public

Preferred

Name

Daucosterin

Role

alias

Source

HERB_v2

Preferred

Name

Daucosterol

Role

alias

Source

HERB_v2

Preferred

Name

Daucosterol

Role

alias

Source

itcmdb_public

Preferred

Name

Delta5-Stigmasterol

Role

alias

Source

itcmdb_public

Preferred

Name

Delta5-Stigmasterol

Role

alias

Source

HERB_v2

Preferred

Name

Doursterol

Role

alias

Source

itcmdb_public

Preferred

Name

Doursterol

Role

alias

Source

HERB_v2

Preferred

Name

Eleutheroside A

Role

alias

Source

HERB_v2

Preferred

Name

Eleutheroside A

Role

alias

Source

itcmdb_public

Preferred

Name

LMST01031048

Role

alias

Source

itcmdb_public

Preferred

Name

LMST01031048

Role

alias

Source

HERB_v2

Preferred

Name

NSC 36413

Role

alias

Source

TCMBank

Preferred

Name

Phenol, 4-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)-2-(4-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)-, (R-(R*,R*))-

Role

alias

Source

TCMBank

Preferred

Name

Phenol, 4-[[(1R)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl]methyl]-2-[4-[[(1R)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl]methyl]phenoxy]-

Role

alias

Source

TCMBank

Preferred

Name

STIGMASTEROL

Role

alias

Source

itcmdb_public

Preferred

Name

STIGMASTEROL

Role

alias

Source

HERB_v2

Preferred

Name

Sitogluside

Role

alias

Source

HERB_v2

Preferred

Name

Sitogluside

Role

alias

Source

itcmdb_public

Preferred

Name

Stigmast-5-ene

Role

alias

Source

HERB_v2

Preferred

Name

Stigmast-5-ene

Role

alias

Source

itcmdb_public

Preferred

Name

Stigmasta-5,22-dien-3-beta-ol

Role

alias

Source

itcmdb_public

Preferred

Name

Stigmasta-5,22-dien-3-ol, (3beta,22E)-

Role

alias

Source

itcmdb_public

Preferred

Name

Stigmasta-5,22-dien-3-ol, (3beta,22E)-

Role

alias

Source

HERB_v2

Preferred

Name

Stigmasta-5,22-dien-3beta-ol

Role

alias

Source

HERB_v2

Preferred

Name

Stigmasta-5,7,22E-trien-3beta-ol

Role

alias

Source

itcmdb_public

Preferred

Name

Stigmasta-5,7,22E-trien-3beta-ol

Role

alias

Source

HERB_v2

Preferred

Name

Stigmasterin

Role

alias

Source

HERB_v2

Preferred

Name

Stigmasterin

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-37VY8G1D5A

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-37VY8G1D5A

Role

alias

Source

HERB_v2

Preferred

Name

UNII-99WUK5D0Y8

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-99WUK5D0Y8

Role

alias

Source

HERB_v2

Preferred

Name

beta-Sitosterol glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

beta-Sitosterol glucoside

Role

alias

Source

HERB_v2

Preferred

Name

beta-Stigmasterol

Role

alias

Source

HERB_v2

Preferred

Name

beta-Stigmasterol

Role

alias

Source

itcmdb_public

Preferred

Name

daucosterin_qt

Role

alias

Source

HERB_v2

Preferred

Name

daucosterin_qt

Role

alias

Source

TCMBank

Preferred

Name

daucosterin_qt

Role

alias

Source

itcmdb_public

Preferred

Name

daucosterol_qt

Role

alias

Source

TCMBank

Preferred

Name

daucosterol_qt

Role

alias

Source

itcmdb_public

Preferred

Name

daucosterol_qt

Role

alias

Source

HERB_v2

Preferred

Name

delta-7-Stigmasterol

Role

alias

Source

itcmdb_public

Preferred

Name

delta7-Stigmasterol

Role

alias

Source

HERB_v2

Preferred

Name

strumaroside _qt

Role

alias

Source

itcmdb_public

Preferred

Name

strumaroside _qt

Role

alias

Source

HERB_v2

Preferred

Name

strumaroside _qt

Role

alias

Source

TCMBank

Preferred

Name

β-sitosterol-3-O-β-D-glucopyranoside_qt

Role

alias

Source

itcmdb_public

Preferred

Name

β-sitosterol-3-O-β-D-glucopyranoside_qt

Role

alias

Source

HERB_v2

Preferred

Name

β-sitosterol-3-O-β-D-glucopyranoside_qt

Role

alias

Source

TCMBank

Preferred

Name

16.化湿药(9-9);14.收涩药(17-17);8.活血化瘀药(33-33)

Role

level1_name

Source

TCMBank

Preferred

Name

2.清热药(64-64);13.补虚药(60-62)

Role

level1_name

Source

TCMBank

Preferred

Name

5.理气药(22-22)

Role

level1_name

Source

TCMBank

Preferred

Name

8.活血化瘀药(33-33)

Role

level1_name

Source

TCMBank

Preferred

Name

blood-activating and stasis-resolving medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

dampness-resolving medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

heat-clearing medicinal;tonifying and replenishing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

qi-regulating medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.歛肺涩肠(8-8)

Role

level2_name

Source

TCMBank

Preferred

Name

2.活血调经药(11-11)

Role

level2_name

Source

TCMBank

Preferred

Name

3.清热解毒药(30-30);4.补阴药(17-17)

Role

level2_name

Source

TCMBank

Preferred

Name

blood-activating menstruationregulating medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

heat-clearing and detoxicating medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

lung-intestine astringent medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(3S,8S,9S,10R,13R,14S,17R)-17-[(1S,4R)-4-Ethyl-1,5-Dimethylhexyl]-10,13-Dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Ol(3S,8S,9S,10R,13R,14S,17R)-17-[(E,1R,4R)-1,4-Dimethylhex-2-Enyl]-10,13-Dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Ol(8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-Ethyl-1,5-Dimethylhexyl]-10,13-Dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthrene7-StigmasterolAlexandrin_QtBeta-Sitosterol 3-O-GlucosideBeta-Sitosterol 3-O-Glucoside_QtDaucosterin_QtDaucosterineDaucostero_QtDaucosterol_QtStig-Masterol7-DehydrostigmasterolBeta-sitosterol-beta-d-glucopyranosideDauricine (8CI)Eleutheroside ASitoglusideStigmasta-5,22-dien-3-olStigmasterolΔ7-stigmasterol中国旋覆花;异株荨麻;药用蒲公英;鸦胆子;新疆蓝刺头;小乔木紫金牛;香唐松草;腺梗豨莶;宪庚西线;夏枯草;无梗五加皮;臀形果;天麻;酸枣仁;四尺四棱草;石榴种子;圣地红景天;山矾根;三叶木通根;三七;肉苁蓉;人参 ;木通根;木通;毛莲蒿;马蹄叶;漏卢/山防风;硫球蛇根草;莨菪子;金雀根;藿香;火焰花;黄花败酱;华东蓝刺头;海锦萆薢;枸橼;葛根;干地黄;防风;芳香姜;东北刺人参;滇南红厚壳;丹蔘;丹参;刺五加;穿心莲;川续断;赤芍药;赤芍;草苁蓉;;补骨脂;北马兜铃根;半夏;白头翁;白木通根佛手山慈菇;黄精;半边莲广霍香;五味子;丹蔘(鼠尾草)椰子瓤牛膝;大蓟;商陆;巴豆黄柏(黄檗)Cremastra appendiculataHUANG BAIPhytolacca acinosa;BA DOUYE ZI RANGZHONG GUO XUAN FU HUA;YI ZHU QIAN MA;YAO YONG PU GONG YING;YA DAN ZI;XIN JIANG LAN CI TOU;XIAO QIAO MU ZI JIN NIU;XIANG TANG SONG CAO;XIAN GENG XI XIAN;XIAN GENG XI XIAN;XIA KU CAO;WU GENG WU JIA PI;TUN XING GUO;TIAN MA;SUAN ZAO REN;SI CHI SI LENG CAO;SHI LIU ZHONG ZI;SHENG DI HO;LIU QIU SHE GEN CAONG JING TIAN;SHAN FAN GEN;SAN YE MU TONG GEN;SAN QI;ROU CONG RONG;REN SHEN;MU TONG GEN;MU TONG;MAO LIAN HAO;MA TI YE;HUA DONG LAN CI TOU;LANG DANG ZI;JIN QUE GEN;HUO XIANG;HUO YAN HUA;HUANG HUA BAI JIANG;HUA DONG LAN CI TOU;HAI JIN BI XIE;JU YUAN;GE GEN;GAN DI HUANG;FANG FENG;FANG XIANG JIANG;DONG BEI CI REN SHEN;DIAN NAN HONG HOU KE;DAN SHEN;CI WU JIA;CHUAN XIN LIAN;CHUAN XU DUAN;CHI SHAO YAO;CHI SHAO wild;CAO CONG RONG;BU GU ZHI;BEI MA DOU LING GEN;BAN XIA;BAI TOU WENG;BAI MU TONG GEN;BU GU ZHI;五味子Achyranthes bidentata;DA JI II;Pokeberry root;Purging CrotonAmur CorktreeAsarum sagittarioides;Solomonseal Rhizome;Lobelia chinensisChinese Inula;Dioecious NettIe;Officinal Dandel ion ;Java Brucea ;Sinkiang Globethistle;Small-tree Ardisia*;Tibetan Meadowrue ;GIanduIarstaIk St. PauIswort ;Glandularstalk St. Paulswort;Common Selfheal;Sessileflower Acanthopanax Root-bark;Topeng Pygeum ;Tall Gastrodia;Spine Date Seed ;Fourteech Schnabelia;Pomelo;Integripetal Rhodiola;Caudate Sweetleaf Root;Threeleaf Akebia Root;Sanchi;DesertIiving Cistanche;Ginseng;FiveIeaf Akebia Root ;Fiveleaf Akebia;Hairy Wormwood ;Common Marsharigold;Liukiu Ophiorrhiza*;Black Henbane Seed;Chinese Peashrub Root;Wrinkled Gianthyssop;Curvedflower Phlogacanthus;Dahurian Patrinia;East China Globethistle;Medicinal Citron ;Lobed Kudzuvine Root ;Adhesive Rehmannia Dried Root;Divaricate Saposhnikovia;Aromatic Ginger;Northeast Spineginseng*, Tall Oplopanax;S. Yunnan Beautyleaf;Danshen;Manyprickle Acanthopanax;Common Andrographis;HimaIayan TeaseI ;Common Peony (wiId);Russian Boschniakia;Malaytea Scurfpea;Northern Dutchmanspipe Root;Ternate Pinellia ;Chinese PuIsatiIIa;AustraI Akebia Root;Malaytea Scurfpea ;HUANG HUA BAI JINGCoconut AIbumenFO SHOUPogostemon cablin;Schisandra chinensis;Salvia spp(24S)-5,22-Stigmastadien-3beta-ol(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R,5R)-5-methylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol(3S,8S,9S,10R,13R,14S,17R)-17-[(1S,4R)-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol(3S,8S,9S,10R,13R,14S,17R)-17-[(2S,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol(8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene27-nor-(24R)-methylcholest-5,22E-dien-3beta-ol27-nor-ergosta-5,22E-dien-3beta-ol37VY8G1D5A4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenol474-58-8481-19-67-STIGMASTEROL, DELTA-83-48-7AIDS-012035AlexandrinBDBM50466093BSSGC09419CHEMBL4278464CorbisterolCoriandrinolDaucosterinDelta5-StigmasterolDoursterolLMST01031048NSC 36413Phenol, 4-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)-2-(4-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)-, (R-(R*,R*))-Phenol, 4-[[(1R)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl]methyl]-2-[4-[[(1R)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl]methyl]phenoxy]-Stigmast-5-eneStigmasta-5,22-dien-3-beta-olStigmasta-5,22-dien-3-ol, (3beta,22E)-Stigmasta-5,22-dien-3beta-olStigmasta-5,7,22E-trien-3beta-olStigmasterinUNII-37VY8G1D5AUNII-99WUK5D0Y8beta-Sitosterol glucosidebeta-Stigmasteroldelta-7-Stigmasteroldelta7-Stigmasterolstrumaroside _qtβ-sitosterol-3-O-β-D-glucopyranoside_qt16.化湿药(9-9);14.收涩药(17-17);8.活血化瘀药(33-33)2.清热药(64-64);13.补虚药(60-62)5.理气药(22-22)8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinaldampness-resolving medicinalheat-clearing medicinal;tonifying and replenishing medicinalqi-regulating medicinal2.歛肺涩肠(8-8)2.活血调经药(11-11)3.清热解毒药(30-30);4.补阴药(17-17)blood-activating menstruationregulating medicinalheat-clearing and detoxicating medicinallung-intestine astringent medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

474-58-883-48-7

Herb

HBIN009708HBIN009710HBIN013154HBIN013489HBIN013904HBIN015117HBIN015118HBIN018052HBIN018289HBIN018294HBIN018295HBIN018299HBIN018307HBIN018332HBIN022766HBIN022767HBIN022768HBIN022771HBIN022774HBIN022775HBIN022782HBIN024985HBIN044152HBIN044162HBIN044889HBIN044918HBIN049198

Npass

NPC113733NPC197661NPC211976NPC243728NPC245212

Tcmid

20323952203532366323806241062424924855249152517925941333313333233945339613537435499360193628953371323744537534398174223346794970

Tcmsp

MOL000084MOL000087MOL000088MOL000091MOL000092MOL000093MOL000094MOL000295MOL000357MOL000449MOL001524MOL001525MOL001929MOL001965MOL002045MOL002296MOL002297MOL003397MOL003770MOL003771MOL005217MOL005398MOL005399MOL005868MOL005869MOL007096MOL008172MOL008173MOL008569MOL008575MOL008926MOL010584MOL010585MOL011678MOL012237MOL012257

Sym Map

SMIT00012SMIT00376SMIT01375SMIT01630SMIT01956SMIT02059SMIT02319SMIT02344SMIT02473SMIT02655SMIT02762SMIT02765SMIT02766SMIT02768SMIT02769SMIT02770SMIT02926SMIT02974SMIT03049SMIT03927SMIT04296SMIT05475SMIT05792SMIT07008SMIT07564SMIT09837SMIT09842SMIT12549SMIT18410SMIT18446SMIT18474SMIT23310SMIT26920

Tcm Id

10315116421164311644116451164611647125051250612754127551275612757151321513315926160361603716448164491645017117171181711917120171211882818829196501970620711207122071321905223212232222323223242232522326465149805149515074207461747

Pub Chem

123039241317514942167084421771614528079457425906916037

Tcmbank

TCMBANKIN003424TCMBANKIN005196TCMBANKIN006523TCMBANKIN012559TCMBANKIN013759TCMBANKIN014836TCMBANKIN024118TCMBANKIN025795TCMBANKIN030216TCMBANKIN031479TCMBANKIN032662TCMBANKIN036503TCMBANKIN036785TCMBANKIN037878TCMBANKIN039193TCMBANKIN048310TCMBANKIN050563TCMBANKIN053277TCMBANKIN053346TCMBANKIN057308TCMBANKIN057787TCMBANKIN060674TCMBANKIN060679TCMBANKIN060693

Etcm Ingredient

(3S,8S,9S,10R,13R,14S,17R)-17-[(E,1R,4R)-1,4-dimethylhex-2-enyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol(8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-ethyl-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthreneDauricine (8CI)EleutherosideaStigmasta-5,22-dien-3-olStigmasterolbeta-sitosterol 3-O-glucosidedaucosteroleleutheroside AΔ7-stigmasterol

Itcmdb Generated

ITX-INGREDIENT-03C000989615ITX-INGREDIENT-064227C67111ITX-INGREDIENT-1AD47BF632DAITX-INGREDIENT-27CF0EFE9EFCITX-INGREDIENT-385AFD14A864ITX-INGREDIENT-401D74096AD5ITX-INGREDIENT-5D97BEBA5024ITX-INGREDIENT-8496B48D49E6ITX-INGREDIENT-A29003833C34ITX-INGREDIENT-A2B8858BEBFCITX-INGREDIENT-A61BFE36E9FDITX-INGREDIENT-A721E4B312D8ITX-INGREDIENT-BCCC40F06770ITX-INGREDIENT-BCE1E23C4223ITX-INGREDIENT-BD08E455BB38ITX-INGREDIENT-BD203FECD9A8ITX-INGREDIENT-CFA4C81540C1ITX-INGREDIENT-D1E5540DED04ITX-INGREDIENT-E45091AF5889ITX-INGREDIENT-EB10BF73B5F2ITX-INGREDIENT-EF7F5DF60272ITX-INGREDIENT-F14E10410F3FITX-INGREDIENT-F172B431958FITX-INGREDIENT-FE5765603FA9

Attributes

Merged source attributes and domain-specific metadata.

Type

Blood ingredientsOther ingredients

Alog P

In Ch I

InChI=1S/C27H44O/c1-6-18(2)7-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7-9,18-19,21-25,28H,6,10-17H2,1-5H3/b8-7+/t18-,19-,21+,22+,23-,24+,25+,26+,27-/m1/s1InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-11,19-21,23,25-27,30H,7,12-18H2,1-6H3/b9-8+/t20-,21-,23+,25-,26+,27+,28+,29-/m1/s1InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1InChI=1S/C29H50/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h13,20-22,24-27H,7-12,14-19H2,1-6H3/t21-,22-,24+,25-,26+,27+,28+,29-/m1/s1InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21+,23-,24-,25+,26-,27-,28-,29+/m0/s1InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1

Mol Wt

384.6480000000001398.7190000000003410.6860000000002412.7020000000002414.7180000000002576.8590000000002

Cas Id

474-58-8

Smiles

C([H])([H])([H])C([H])([H])[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])([C@]1([H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]2([H])[C@]3([H])C([H])([H])C([H])=C4 [C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])C4([H])[H])[C@@]3([H])C([H])([H])C1([H])[H])C([H])([H])[H]C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])\C([H])=C([H])\[C@]([H])(C([H])([H]) C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C4([H])[H])[C@@]34[H])C([H])([H])[C@@]1([H])O[H]C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(\C([H])=C([H])\[C@]([H])(C([H])([H])C([H])([H])[H]) C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C4([H])[H])[C@@]34[H])C([H])([H])[C@]1([H])O[H]C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])([C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H]) (C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C4([H])[H])[C@]34[H])C([H])([H])[C@]1([H])O[C@@]([H])([C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])C([H])([H])O[H ])O5CCC(C=CC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C)C(C)CCCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)CCCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)CCN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC)OC[C@@]1([H])(O[H])C([H])([H])C([C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])\C([H])=C([H])\[C@]([H])(C([H])(C([H])([H])[H])C([H])([H]) [H])C([H])([H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]23[H])[C@@]3([H])C4([H])[H])C([H])([H])C1([H])[H])=C4[H][C@@]1([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])C(=C([H])C([H])([H])[C@]4([H])[C@]3([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@ @]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C5([H])[H])[C@]45[H])C2([H])[H])O[C@]1([H])C([H])([H])O[H][C@@]1([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])C(=C([H])C([H])([H])[C@]4([H])[C@]3([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@ ]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C5([H])[H])[C@]45[H])C2([H])[H])O[C@]1([H])C([H])([H])O[H][C@]1([H])(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O2)C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])C(=C([H])C([H])([H])[C@]4([H])[C@]3([H])C([H])([H])C([H])( [H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C5([H])[H])[C@@]45[H])C1([H])[H]

37 Flag

C Count

2935

Mol Log P

5.8490000000000097.1647000000000097.7209000000000097.800800000000018.024800000000019.054000000000002

N Count

O Count

P Count

S Count

Version

v1v1,v2v2

In Ch Ikey

HCXVJBMSMIARIN-PHZDYDNGSA-NKZJWDPNRJALLNS-LWINXXIXSA-NNPJICTMALKLTFW-OFUAXYCQSA-NOQMZNAMGEHIHNN-CIFIHVIMSA-NUBEHHDQAQBJTAE-YUADBYKZSA-NWALOTKIPDQGPLH-BPIBQTEVSA-N

Ob Score

12.6917059112.69170612.69213.01313.0133766513.01337715.3316889615.33168915.33220.6319368620.63193720.631937; 20.63223.65048223.6504822132.41436.9139058336.91390636.91443.829851585.9845.9841986255.984199

Suppress

Tcm Name

Tcm Name2

Cremastra appendiculataHUANG BAIPhytolacca acinosa;BA DOUYE ZI RANGZHONG GUO XUAN FU HUA;YI ZHU QIAN MA;YAO YONG PU GONG YING;YA DAN ZI;XIN JIANG LAN CI TOU;XIAO QIAO MU ZI JIN NIU;XIANG TANG SONG CAO;XIAN GENG XI XIAN;XIAN GENG XI XIAN;XIA KU CAO;WU GENG WU JIA PI;TUN XING GUO;TIAN MA;SUAN ZAO REN;SI CHI SI LENG CAO;SHI LIU ZHONG ZI;SHENG DI HO;LIU QIU SHE GEN CAONG JING TIAN;SHAN FAN GEN;SAN YE MU TONG GEN;SAN QI;ROU CONG RONG;REN SHEN;MU TONG GEN;MU TONG;MAO LIAN HAO;MA TI YE;HUA DONG LAN CI TOU;LANG DANG ZI;JIN QUE GEN;HUO XIANG;HUO YAN HUA;HUANG HUA BAI JIANG;HUA DONG LAN CI TOU;HAI JIN BI XIE;JU YUAN;GE GEN;GAN DI HUANG;FANG FENG;FANG XIANG JIANG;DONG BEI CI REN SHEN;DIAN NAN HONG HOU KE;DAN SHEN;CI WU JIA;CHUAN XIN LIAN;CHUAN XU DUAN;CHI SHAO YAO;CHI SHAO wild;CAO CONG RONG;BU GU ZHI;BEI MA DOU LING GEN;BAN XIA;BAI TOU WENG;BAI MU TONG GEN;BU GU ZHI;五味子

Mol2 Path

/TCM_database/14.收涩药(17-17)/3.固精缩尿止带药(6-6)/金樱子/Structure/daucosterol.mol2/TCM_database/16.化湿药(9-9)/广霍香/structure/daucosterol.mol2/TCM_database/16.化湿药(9-9)/草果/Structure/beta-sitosterol 3-O-glucoside.mol2/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/山慈菇/Cremastra appendiculata/Structure/daucosterol.mol2/TCM_database/2003_3d_all/1930.mol2/TCM_database/2003_3d_all/7933.mol2/TCM_database/2007_3d_all/04971.mol2/TCM_database/5.理气药(22-22)/佛手/佛手/structure/stigmasta-5,22-dien-3-ol.mol2/TCM_database/6.消食药(8-8)/谷芽/3D/Stigmasterol.mol2/TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/牛膝/structure/daucosterol.mol2

Reference

22, 440, 447, 450, 454, 455, 471, 474, 502, 556, 580, 582, 585, 594, 596, 614, 622, 660, 1521, 2508, 2535, 4449, 4527, 4607, 4665, 4692, 4767, 4769, 4792, 4799, 4994, 55012350000000000000

Num Hdonors

014

Tcm Name En

Achyranthes bidentata;DA JI II;Pokeberry root;Purging Croton Amur CorktreeAsarum sagittarioides;Solomonseal Rhizome;Lobelia chinensisChinese Inula;Dioecious NettIe;Officinal Dandel ion ;Java Brucea ;Sinkiang Globethistle;Small-tree Ardisia*;Tibetan Meadowrue ;GIanduIarstaIk St. PauIswort ;Glandularstalk St. Paulswort;Common Selfheal;Sessileflower Acanthopanax Root-bark;Topeng Pygeum ;Tall Gastrodia;Spine Date Seed ;Fourteech Schnabelia;Pomelo;Integripetal Rhodiola;Caudate Sweetleaf Root;Threeleaf Akebia Root;Sanchi;DesertIiving Cistanche;Ginseng;FiveIeaf Akebia Root ;Fiveleaf Akebia;Hairy Wormwood ;Common Marsharigold;Liukiu Ophiorrhiza*;Black Henbane Seed;Chinese Peashrub Root;Wrinkled Gianthyssop;Curvedflower Phlogacanthus;Dahurian Patrinia;East China Globethistle;Medicinal Citron ;Lobed Kudzuvine Root ;Adhesive Rehmannia Dried Root;Divaricate Saposhnikovia;Aromatic Ginger;Northeast Spineginseng*, Tall Oplopanax;S. Yunnan Beautyleaf;Danshen;Manyprickle Acanthopanax;Common Andrographis;HimaIayan TeaseI ;Common Peony (wiId);Russian Boschniakia;Malaytea Scurfpea;Northern Dutchmanspipe Root;Ternate Pinellia ;Chinese PuIsatiIIa;AustraI Akebia Root;Malaytea Scurfpea ;HUANG HUA BAI JINGCoconut AIbumenFO SHOUOryza sativaPogostemon cablin;Schisandra chinensis;Salvia sppRosa laevigata

Level1 Name

14.收涩药(17-17)16.化湿药(9-9);14.收涩药(17-17);8.活血化瘀药(33-33)2.清热药(64-64);13.补虚药(60-62)5.理气药(22-22)6.消食药(8-8)8.活血化瘀药(33-33)

Level2 Name

2.歛肺涩肠(8-8)2.活血调经药(11-11)3.固精缩尿止带药(6-6)3.清热解毒药(30-30);4.补阴药(17-17)

Num H Donors

Drug Likeness

0.2570.3910.4360.4570.460.51

Num Hacceptors

016

Level1 Name En

astringent medicinalblood-activating and stasis-resolving medicinaldampness-resolving medicinaldigestant medicinalheat-clearing medicinal;tonifying and replenishing medicinalqi-regulating medicinal

Level2 Name En

secure essence, reduce urination and check vaginal dischargeblood-activating menstruationregulating medicinalheat-clearing and detoxicating medicinallung-intestine astringent medicinal

Isomeric Smiles

CC[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)CCC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)CCC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)CCC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCCC4)C)C)C(C)CCC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)CCC[C@H](CC[C@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C

Molecule Weight

384.71386.73398.79410.75412.77414.79576.95624.84

Num H Acceptors

Canonical Smiles

CCC(C)C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)CCCC(C=CC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C)C(C)CCCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)CCCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)CCCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)CCCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCCC4)C)C)C(C)C

Herb Alias Names

CHEMBL4278464BDBM50466093

Molecular Weight

384.340398.390410.350412.370576.440624.320

Molecular Volume

329336435436437

Molecular Weight

0412.69412.7 g/mol413576.85576.85g/mol577

Molecule Formula

C29H48OC29H50OC35H60O6

Molecular Formula

C27H44OC29H46OC29H48OC29H50C35H60O6C38H44N2O6

Molecular Formula

C29H48OC35H60O6

Molecular Formula

C27H44OC29H46OC29H48OC29H50C29H50OC35H60O6

Num Rotatable Bonds

4569

Link Ingredient Id

12.01375.01630.0

Num Rotatable Bonds

Molecular Polar Surface Area

2099

Fda Maximum Daily Dose (Fdamdd)

0.0490.0770.0850.1070.4930.5390.6340.6660.9400.979

Quantitative Estimate Of Drug Likeness（Qed）

0.2080.2570.3910.4570.4600.510