Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 4Herb: 12Ingredient: 1Reference: 8Target: 23Links: 47
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11067
- Core Entity Id
- 15466
- Source Entity Count
- 1
- Preferred Name
- Apigenin
- Name En
- Pubchem Id
- 12444386
- Smiles Canonical
- O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
- Molecular Formula
- C15H10O5
- Molecular Weight
- 270.2400
- Inchikey
- IFIQVSCCFRXSJV-NWCCWSSZSA-N
- Inchi
- InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
- Isomeric Smiles
- C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O
- Cas Id
- 520-36-5
- Ob Score
- 14.4517
- Mol Logp
- 2.5768
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3610
- Polar Surface Area
- 86.9900
- Molecular Volume
- 188.3000
- Alogp
- 2.4100
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Apegenin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(1S,4Ar,6Ar,6As,6Br,8Ar,9R,10R,11R,12Ar,14Bs)-1,10,11-Trihydroxy-2,2,6A,6B,9,12A-Hexamethyl-9-Methylol-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-4A-Carboxylic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1S,4aR,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-methylol-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1S,4aR,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-methylol-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1s,4ar,6ar,6as,6br,8ar,9r,10r,11r,12ar,14bs)-1,10,11-trihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-methylol-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1s,4ar,6ar,6as,6br,8ar,9r,10r,11r,12ar,14bs)-1,10,11-trihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-methylol-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Apegenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Apegenin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Apegenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Apigenin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Apigenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Apigenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Apigenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
apegenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
假马齿苋; 要用丹参液; 圆柏; 三尖杉; 雄蕊钻鼠尾草; 旱芹变种; 分枝珀菊; 苦蔘; 鸡眼草; 卷柏; 虎杖; 芫花; 洋蓍草; 台湾粗榧; 北野菊; 麻黄(草麻黄); 无患子叶; 洋蓍草; 老鼠簕; 广藿香; 水木雪莲; 狼杷草; 密蒙花; 百里香; 蜂胶; 鹤草芽; 兰屿白芨; 白果叶; 药用蒲公英; 无距耧斗菜; 密蒙花; 牛舌头; 甜山竹子; 百里香; 四尺四棱草; 菊花; 积雪草; 三齿拉瑞阿; 紫葳; 日本花柏; 粗硬毛滇紫草; 蜂胶; 元白; 鹿草; 广藿香; 南川冠唇花; 怒潮; 山莴苣; 白果叶(银杏叶)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
密蒙花;委陵菜;紫苏;车前子;金银花;苏子;马齿苋
Role
TCM_name
Source
TCMBank
Preferred
No
Name
淫羊藿;女贞子;菟丝子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
益母草; 小蓟; 半边莲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Epimedium sagittatum;Cuscuta chinensis
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
JIA MA CHI XIAN; YUAN BAI; SAN JIAN SHAN; XIONG RUI ZHUANG SHU WEI CAO; HAN QIN BIAN ZHONG; YAO YONG DAN SHEN YE; FEN ZHI PO JU; HAN QIN BIAN ZHONG; YAO TONG PU GONG YING; JI YAN CAO; JUAN BAI; HU ZHANG; YUAN HUA; SAN JIAN SHAN; YANG SHI CAO; TAI WAN CU FEI; BEI YE JU; MA HUANG; WU HUAN ZI YE; YANG SHI CAO; BEI YE JU; LAO SHU LE; WU HUAN ZI YE; HU ZHANG; GUANG HUO XIANG; SHUI MU XUE LIAN; LANG PA CAO; MI MENG HUA; BAI LI XIANG; FENG JIAO; LAN YU BAI JI; BAI GUO YE; YAO YONG PU GONG YING; WU JU LOU DOU CAI; MI MENG HUA; NIU SHE TOU; TIAN SHAN ZHU ZI; BAI LI XIANG; SI CHI SI LENG CAO; SAN CHI LA RUI A; ZI WEI; RI BEN HUA BAI; CU YING MAO DIAN ZI CAO; FENG JIAO; YUAN BAI; LU CAO; GUANG HUO XIANG; NAN CHUAN GUAN CHUN HUA; NIU SHE TOU; LU CAO; SHAN WO JU; BAI GUO YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Plantago depressa;Lonicera japonica
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Buddleja officinalis;Potentilla chinensis;Perillaseed;Portulaca oleracea;Lonicera confuse;Perilla frutescens;
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Coastal Waterhyssop; Chinese juniper; Fortune PIumyew; Staminate Sage*; Wildcelery Variety; Medicinal Sage Leaf; Ramose Amberboa*; Sophora flavescens; Striate Kummerowia; Tamariskoid Spikemoss; Japanese Fleeceflower; Lilac Daphne; Fortune Plumyew; Common Yarrow; Lilac Daphne; Wilson Plumyew; BoreaI WiId Chrysanthemum; Chinese Ephedra; Chinese Soapberry Leaf; Boreal Wild Chrysanthemum; Hollyleaf Acanthus; CabIin PatchouIi; Medusa Saussurea; Bur Beggarticks; Pale Butterflybush; BreckIand Thyme; Propolis; Agrimonia pilosa; Tamariskoid Spikemoss; Taiwan Bletilla*; Ginkgo Ieaf; Officinal Dandelion; Spurless Columbine; Chinese Ephedra; Pale Butterflybush; Field Sowthistle; Dulcin Garcinia*; Breckland Thyme; Fourteech Schnabelia; Chrysanthemum morifolium Ramat; Centella asiatica; Creosote-bush; Chinese Trumpetcreeper; Sawara False Cypress; Propolis; Redflowered Swisscentaury*; Cablin Potchouli; Prain Microtoena; FieId SowthistIe; Redflowered Swisscentaury*; Indian Lettuce; Ginkgo Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Epimedium Herb;Ligustrum lucidum;Cuscuta chinensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
YI MU CAO; XIAO JI; Lobelia chinensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Arjungenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,4aR,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,4aR,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,4aR,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
10798_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
2-(4-hydroxyphenyl)-7-oxidanyl-4-oxidanylidene-chromen-5-olate
Role
alias
Source
TCMBank
Preferred
No
Name
2-(p-Hydroxyphenyl)-5,7-dihydroxychromone
Role
alias
Source
TCMBank
Preferred
No
Name
2alpha,19alpha,23-Trihydroxyoleanolic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2alpha,19alpha,23-Trihydroxyoleanolic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4',5,7-Trihydroxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4',5,7-Trihydroxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
461015-54-3
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxyphenyl)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
4′,5,7-Trihydroxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7, 4'-trihydroxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-benzopyrone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-Dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-Dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxyphenyl)chromone
Role
alias
Source
TCMBank
Preferred
No
Name
5-18-04-00574 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-olate
Role
alias
Source
TCMBank
Preferred
No
Name
520-36-5
Role
alias
Source
HERB_v2
Preferred
No
Name
520-36-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
520-36-5
Role
alias
Source
TCMBank
Preferred
No
Name
58880-25-4
Role
alias
Source
HERB_v2
Preferred
No
Name
58880-25-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-1-benzopyran-5-olate
Role
alias
Source
TCMBank
Preferred
No
Name
A3145_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
A828903
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_002450
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS001401
Role
alias
Source
TCMBank
Preferred
No
Name
APIGENIN
Role
alias
Source
TCMBank
Preferred
No
Name
Apigenine
Role
alias
Source
TCMBank
Preferred
No
Name
Apigenine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Apigenine
Role
alias
Source
HERB_v2
Preferred
No
Name
Apigenol
Role
alias
Source
TCMBank
Preferred
No
Name
Apigenol
Role
alias
Source
HERB_v2
Preferred
No
Name
Apigenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Arjugenin
Role
alias
Source
HERB_v2
Preferred
No
Name
Arjugenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
BPBio1_000406
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0262620
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_000368
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_003384
Role
alias
Source
TCMBank
Preferred
No
Name
Bio1_000376
Role
alias
Source
TCMBank
Preferred
No
Name
Bio1_000865
Role
alias
Source
TCMBank
Preferred
No
Name
Bio1_001354
Role
alias
Source
TCMBank
Preferred
No
Name
Biochem Biophys Res Comm 212: 767 (1997)
Role
alias
Source
TCMBank
Preferred
No
Name
BiomolKI2_000082
Role
alias
Source
TCMBank
Preferred
No
Name
BiomolKI_000078
Role
alias
Source
TCMBank
Preferred
No
Name
C.I. Natural Yellow 1
Role
alias
Source
itcmdb_public
Preferred
No
Name
C.I. Natural Yellow 1
Role
alias
Source
HERB_v2
Preferred
No
Name
C.I. Natural Yellow 1
Role
alias
Source
TCMBank
Preferred
No
Name
C01477
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-520-36-5
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 3789
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:18388
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:58470
Role
alias
Source
TCMBank
Preferred
No
Name
Chamomile
Role
alias
Source
HERB_v2
Preferred
No
Name
Chamomile
Role
alias
Source
TCMBank
Preferred
No
Name
Chamomile
Role
alias
Source
itcmdb_public
Preferred
No
Name
DivK1c_000798
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 208-292-3
Role
alias
Source
TCMBank
Preferred
No
Name
EU-0100065
Role
alias
Source
TCMBank
Preferred
No
Name
Flavone, 4',5,7-trihydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
HSCI1_000221
Role
alias
Source
TCMBank
Preferred
No
Name
IDI1_000798
Role
alias
Source
TCMBank
Preferred
No
Name
K00045
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_000798
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_002887
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_002565
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac-A-3145
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac0_000065
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_000176
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00015049-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00015049-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00025057-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00025057-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00025057-04
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00025057-05
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00025057-08
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00025057-09
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_041830
Role
alias
Source
TCMBank
Preferred
No
Name
ND-9076
Role
alias
Source
TCMBank
Preferred
No
Name
NINDS_000798
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 83244
Role
alias
Source
TCMBank
Preferred
No
Name
Olean-12-en-28-oic acid, 2,3,19,23-tetrahydroxy-, (2alpha,3beta,4alpha,19alpha)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Olean-12-en-28-oic acid, 2,3,19,23-tetrahydroxy-, (2alpha,3beta,4alpha,19alpha)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oprea1_622293
Role
alias
Source
TCMBank
Preferred
No
Name
Pelargidenon 1449
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick0_000414
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick1_000414
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick2_000414
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick3_000414
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick_719
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL564732
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL564732
Role
alias
Source
itcmdb_public
Preferred
No
Name
SDCCGMLS-0066379.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SMP2_000338
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_000416
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_002307
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM200846
Role
alias
Source
TCMBank
Preferred
No
Name
ST056301
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_000428
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_001882
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001999
Role
alias
Source
TCMBank
Preferred
No
Name
Spigenin
Role
alias
Source
HERB_v2
Preferred
No
Name
Spigenin
Role
alias
Source
TCMBank
Preferred
No
Name
Spigenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tocris-1227
Role
alias
Source
TCMBank
Preferred
No
Name
UCCF 031
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-W5DUN7969Q
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-W5DUN7969Q
Role
alias
Source
itcmdb_public
Preferred
No
Name
Versulin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Versulin
Role
alias
Source
HERB_v2
Preferred
No
Name
Versulin
Role
alias
Source
TCMBank
Preferred
No
Name
W5DUN7969Q
Role
alias
Source
itcmdb_public
Preferred
No
Name
W5DUN7969Q
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC00004495
Role
alias
Source
TCMBank
Preferred
No
Name
apigenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
apigenin
Role
alias
Source
HERB_v2
Preferred
No
Name
apigenin-7-olate
Role
alias
Source
TCMBank
Preferred
No
Name
arjungenin
Role
alias
Source
HERB_v2
Preferred
No
Name
ghl.PD_Mitscher_leg0.1194
Role
alias
Source
TCMBank
Preferred
No
Name
nchembio790-comp26
Role
alias
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
2.清热药(64-64);1.解表药(28-28);4.利水渗湿药(27-27);9.化痰止咳平喘药(34-34)
Role
level1_name
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal;dampness-resolving medicinal;exterior-releasing medicinal;cough-suppressing and panting-calming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.清热泻火药(13-13);1.发散风寒药(16-16);2.利水通淋药(11-11);3.清热解毒药(30-30);3.止咳平喘药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
2.活血调经药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
2.清热燥湿药(10-10)
Role
level2_name
Source
TCMBank
Preferred
No
Name
2.补阳药(22-23)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating menstruationregulating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
heat-clearing and dampness-drying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
heat-clearing and fire-purging medicinal;heat-clearing and dampness-drying medicinal;heat-clearing and detoxicating medicinal;wind-cold-dispersing;water-draining and strangury-relieving medicinal;cough-suppressing and panting-calming medicinal;heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
yang-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Apegenin(1S,4Ar,6Ar,6As,6Br,8Ar,9R,10R,11R,12Ar,14Bs)-1,10,11-Trihydroxy-2,2,6A,6B,9,12A-Hexamethyl-9-Methylol-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-4A-Carboxylic Acid假马齿苋; 要用丹参液; 圆柏; 三尖杉; 雄蕊钻鼠尾草; 旱芹变种; 分枝珀菊; 苦蔘; 鸡眼草; 卷柏; 虎杖; 芫花; 洋蓍草; 台湾粗榧; 北野菊; 麻黄(草麻黄); 无患子叶; 洋蓍草; 老鼠簕; 广藿香; 水木雪莲; 狼杷草; 密蒙花; 百里香; 蜂胶; 鹤草芽; 兰屿白芨; 白果叶; 药用蒲公英; 无距耧斗菜; 密蒙花; 牛舌头; 甜山竹子; 百里香; 四尺四棱草; 菊花; 积雪草; 三齿拉瑞阿; 紫葳; 日本花柏; 粗硬毛滇紫草; 蜂胶; 元白; 鹿草; 广藿香; 南川冠唇花; 怒潮; 山莴苣; 白果叶(银杏叶)密蒙花;委陵菜;紫苏;车前子;金银花;苏子;马齿苋淫羊藿;女贞子;菟丝子益母草; 小蓟; 半边莲Epimedium sagittatum;Cuscuta chinensisJIA MA CHI XIAN; YUAN BAI; SAN JIAN SHAN; XIONG RUI ZHUANG SHU WEI CAO; HAN QIN BIAN ZHONG; YAO YONG DAN SHEN YE; FEN ZHI PO JU; HAN QIN BIAN ZHONG; YAO TONG PU GONG YING; JI YAN CAO; JUAN BAI; HU ZHANG; YUAN HUA; SAN JIAN SHAN; YANG SHI CAO; TAI WAN CU FEI; BEI YE JU; MA HUANG; WU HUAN ZI YE; YANG SHI CAO; BEI YE JU; LAO SHU LE; WU HUAN ZI YE; HU ZHANG; GUANG HUO XIANG; SHUI MU XUE LIAN; LANG PA CAO; MI MENG HUA; BAI LI XIANG; FENG JIAO; LAN YU BAI JI; BAI GUO YE; YAO YONG PU GONG YING; WU JU LOU DOU CAI; MI MENG HUA; NIU SHE TOU; TIAN SHAN ZHU ZI; BAI LI XIANG; SI CHI SI LENG CAO; SAN CHI LA RUI A; ZI WEI; RI BEN HUA BAI; CU YING MAO DIAN ZI CAO; FENG JIAO; YUAN BAI; LU CAO; GUANG HUO XIANG; NAN CHUAN GUAN CHUN HUA; NIU SHE TOU; LU CAO; SHAN WO JU; BAI GUO YEPlantago depressa;Lonicera japonicaBuddleja officinalis;Potentilla chinensis;Perillaseed;Portulaca oleracea;Lonicera confuse;Perilla frutescens;Coastal Waterhyssop; Chinese juniper; Fortune PIumyew; Staminate Sage*; Wildcelery Variety; Medicinal Sage Leaf; Ramose Amberboa*; Sophora flavescens; Striate Kummerowia; Tamariskoid Spikemoss; Japanese Fleeceflower; Lilac Daphne; Fortune Plumyew; Common Yarrow; Lilac Daphne; Wilson Plumyew; BoreaI WiId Chrysanthemum; Chinese Ephedra; Chinese Soapberry Leaf; Boreal Wild Chrysanthemum; Hollyleaf Acanthus; CabIin PatchouIi; Medusa Saussurea; Bur Beggarticks; Pale Butterflybush; BreckIand Thyme; Propolis; Agrimonia pilosa; Tamariskoid Spikemoss; Taiwan Bletilla*; Ginkgo Ieaf; Officinal Dandelion; Spurless Columbine; Chinese Ephedra; Pale Butterflybush; Field Sowthistle; Dulcin Garcinia*; Breckland Thyme; Fourteech Schnabelia; Chrysanthemum morifolium Ramat; Centella asiatica; Creosote-bush; Chinese Trumpetcreeper; Sawara False Cypress; Propolis; Redflowered Swisscentaury*; Cablin Potchouli; Prain Microtoena; FieId SowthistIe; Redflowered Swisscentaury*; Indian Lettuce; Ginkgo LeafEpimedium Herb;Ligustrum lucidum;Cuscuta chinensisYI MU CAO; XIAO JI; Lobelia chinensis(+)-Arjungenin(1S,4aR,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid10798_FLUKA2-(4-hydroxyphenyl)-7-oxidanyl-4-oxidanylidene-chromen-5-olate2-(p-Hydroxyphenyl)-5,7-dihydroxychromone2alpha,19alpha,23-Trihydroxyoleanolic acid4',5,7-Trihydroxyflavone461015-54-34H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxyphenyl)- (9CI)4′,5,7-Trihydroxyflavone5,7, 4'-trihydroxyflavone5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-benzopyrone5,7-Dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one5,7-dihydroxy-2-(4-hydroxyphenyl)-4-chromenone5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one5,7-dihydroxy-2-(4-hydroxyphenyl)chromone5-18-04-00574 (Beilstein Handbook Reference)5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-olate520-36-558880-25-47-hydroxy-2-(4-hydroxyphenyl)-4-oxo-1-benzopyran-5-olateA3145_SIGMAA828903ACon1_002450AIDS001401ApigenineApigenolArjugeninBPBio1_000406BRN 0262620BSPBio_000368BSPBio_003384Bio1_000376Bio1_000865Bio1_001354Biochem Biophys Res Comm 212: 767 (1997)BiomolKI2_000082BiomolKI_000078C.I. Natural Yellow 1C01477CAS-520-36-5CCRIS 3789CHEBI:18388CHEBI:58470ChamomileDivK1c_000798EINECS 208-292-3EU-0100065Flavone, 4',5,7-trihydroxy-HSCI1_000221IDI1_000798K00045KBio1_000798KBio3_002887KBioGR_002565Lopac-A-3145Lopac0_000065MEGxp0_000176NCGC00015049-01NCGC00015049-02NCGC00025057-01NCGC00025057-02NCGC00025057-04NCGC00025057-05NCGC00025057-08NCGC00025057-09NCI60_041830ND-9076NINDS_000798NSC 83244Olean-12-en-28-oic acid, 2,3,19,23-tetrahydroxy-, (2alpha,3beta,4alpha,19alpha)-Oprea1_622293Pelargidenon 1449Prestwick0_000414Prestwick1_000414Prestwick2_000414Prestwick3_000414Prestwick_719SCHEMBL564732SDCCGMLS-0066379.P001SMP2_000338SPBio_000416SPBio_002307SPECTRUM200846ST056301Spectrum2_000428Spectrum3_001882Spectrum4_001999SpigeninTocris-1227UCCF 031UNII-W5DUN7969QVersulinW5DUN7969QZINC00004495apigenin-7-olatearjungeninghl.PD_Mitscher_leg0.1194nchembio790-comp2613.补虚药(60-62)2.清热药(64-64)2.清热药(64-64);1.解表药(28-28);4.利水渗湿药(27-27);9.化痰止咳平喘药(34-34)8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinalheat-clearing medicinalheat-clearing medicinal;dampness-resolving medicinal;exterior-releasing medicinal;cough-suppressing and panting-calming medicinaltonifying and replenishing medicinal1.清热泻火药(13-13);1.发散风寒药(16-16);2.利水通淋药(11-11);3.清热解毒药(30-30);3.止咳平喘药(11-11)2.活血调经药(11-11)2.清热燥湿药(10-10)2.补阳药(22-23)blood-activating menstruationregulating medicinalheat-clearing and dampness-drying medicinalheat-clearing and fire-purging medicinal;heat-clearing and dampness-drying medicinal;heat-clearing and detoxicating medicinal;wind-cold-dispersing;water-draining and strangury-relieving medicinal;cough-suppressing and panting-calming medicinal;heat-clearing and detoxicating medicinalyang-tonifying medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
520-36-5
Hit
C0837C0914
Herb
HBIN003260HBIN016399HBIN016408HBIN011239HBIN016407
Npass
NPC204961NPC50898
Tcmid
14761732400363316840903
Tcmsp
MOL000008MOL009141
Sym Map
SMIT00003SMIT10314SMIT14380SMIT22373
Tcm Id
100431004410045100461008110909109101091111263112641126511266112671126811269112701127111272112731127411451114521145312337123381233912340123411234212343123441234513768144081441514416144171441814419144201478115118151581516515259153101531116310163111632517593175941759517596175971759817599176001764717648176491765017651176521765317654176551765617657176581765917660195171954419545195462152221523215242161621617216186735
Pub Chem
124443865280443
Tcmbank
TCMBANKIN019523TCMBANKIN025393TCMBANKIN036917TCMBANKIN050533TCMBANKIN052090TCMBANKIN054122TCMBANKIN057789TCMBANKIN058221
Drug Bank
DB07352
Etcm Ingredient
(1S,4aR,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-methylol-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Itcmdb Generated
ITX-INGREDIENT-3F04B6EA2751ITX-INGREDIENT-42412C6BE921ITX-INGREDIENT-937DFD7460C1ITX-INGREDIENT-938BFACF7CB4ITX-INGREDIENT-CFA1E0FD00CEITX-INGREDIENT-D9DABF76B0B4
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.48418
Jx
1.99849
Jy
2.086672.08668
Bic
0.71005
Cic
0.83774
Phi
2.9621
Sic
0.80616
Log D
1.282
Sc 0
20
Sc 1
22
Sc 2
32
Type
Blood ingredients,Other ingredients,Metabolic ingredientsOther ingredients
Alog P
2.41
Chi 0
14.2757
Chi 1
9.54171
Chi 2
9.129.12001
In Ch I
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18HInChI=1S/C30H48O6/c1-25(2)11-13-30(24(35)36)14-12-28(5)17(21(30)23(25)34)7-8-20-26(3)15-18(32)22(33)27(4,16-31)19(26)9-10-29(20,28)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19-,20-,21-,22+,23+,26+,27+,28-,29-,30+/m1/s1
Mol Wt
270.24504.7080000000003
Pmi X
94.107494.107694.110394.117894.7295
Cas Id
520-36-5
Energy
30.883131.0231.03
Sc 3 C
8
Sc 3 P
42
Smiles
C1(c2c([H])c([H])c(O[H])c([H])c2[H])=C([H])C(c3c(O1)c([H])c(O[H])c([H])c3O[H])=OC1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)Oc1(O[H])c([H])c(OC(c2c([H])c([H])c(O[H])c([H])c2[H])=C([H])C3=O)c3c(O[H])c1[H]c1(O[H])c([H])c([H])c(C2=C([H])C(=O)c3c(c([H])c(O[H])c([H])c3O[H])O2)c([H])c1[H]c1([H])c(C2=C([H])C(c3c(O2)c([H])c(O[H])c([H])c3O[H])=O)c([H])c([H])c(O[H])c1[H]
Zagreb
108
37 Flag
37
Chi 3 C
1.65986
Chi 3 P
7.34494
Chi V 0
10.1996
Chi V 1
5.83661
Chi V 2
4.3598
C Count
15
Kappa 1
14.9174
Kappa 2
6.01171
Kappa 3
3.12244
Mol Log P
2.5768000000000024.147600000000004
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
72.128
Chi 3 Ch
0
Dipole X
-0.22711-0.22761-0.22786-2.649440.203
Dipole Y
-1.79313.191153.191283.191653.21643
Dipole Z
-0.00016-0.0004-0.000630.000030.00075
Iac Mean
1.45914
In Ch Ikey
IFIQVSCCFRXSJV-NWCCWSSZSA-NKZNIFHPLKGYRTM-UHFFFAOYSA-N
Is Chiral
0
Ob Score
14.45173514.4517353514.45223.06223.06216123.06216102
Suppress
0
Tcm Name
假马齿苋; 要用丹参液; 圆柏; 三尖杉; 雄蕊钻鼠尾草; 旱芹变种; 分枝珀菊; 苦蔘; 鸡眼草; 卷柏; 虎杖; 芫花; 洋蓍草; 台湾粗榧; 北野菊; 麻黄(草麻黄); 无患子叶; 洋蓍草; 老鼠簕; 广藿香; 水木雪莲; 狼杷草; 密蒙花; 百里香; 蜂胶; 鹤草芽; 兰屿白芨; 白果叶; 药用蒲公英; 无距耧斗菜; 密蒙花; 牛舌头; 甜山竹子; 百里香; 四尺四棱草; 菊花; 积雪草; 三齿拉瑞阿; 紫葳; 日本花柏; 粗硬毛滇紫草; 蜂胶; 元白; 鹿草; 广藿香; 南川冠唇花; 怒潮; 山莴苣; 白果叶(银杏叶)密蒙花;委陵菜;紫苏;车前子;金银花;苏子;马齿苋淫羊藿;女贞子;菟丝子益母草; 小蓟; 半边莲
Admet Bbb
-0.812
Chi V 3 C
0.53623
Chi V 3 P
2.94644
Es Sum D O
12.02
Es Sum T N
0
E Adj Equ
272.747
E Adj Mag
384
Hba Count
2
Hbd Count
3
Iac Total
43.7744
Jurs Rasa
0.557750.557990.560580.56333
Jurs Rncg
0.19587
Jurs Rncs
10.07410.157910.1999
Jurs Rpcg
0.26597
Jurs Rpcs
1.862941.92717
Jurs Rpsa
0.436660.439410.4420.44224
Jurs Sasa
431.736431.978432.57434.315
Jurs Tasa
240.802241.043242.492244.666
Jurs Tpsa
189.649190.077190.934
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
74.905774.906274.906374.907874.9949
Shadow Xz
38.877238.877638.878438.878938.8791
Shadow Yz
23.295623.296123.298523.2998
Shadow Nu
4.073884.074124.074224.074274.0743
Tcm Name2
Epimedium sagittatum;Cuscuta chinensisJIA MA CHI XIAN; YUAN BAI; SAN JIAN SHAN; XIONG RUI ZHUANG SHU WEI CAO; HAN QIN BIAN ZHONG; YAO YONG DAN SHEN YE; FEN ZHI PO JU; HAN QIN BIAN ZHONG; YAO TONG PU GONG YING; JI YAN CAO; JUAN BAI; HU ZHANG; YUAN HUA; SAN JIAN SHAN; YANG SHI CAO; TAI WAN CU FEI; BEI YE JU; MA HUANG; WU HUAN ZI YE; YANG SHI CAO; BEI YE JU; LAO SHU LE; WU HUAN ZI YE; HU ZHANG; GUANG HUO XIANG; SHUI MU XUE LIAN; LANG PA CAO; MI MENG HUA; BAI LI XIANG; FENG JIAO; LAN YU BAI JI; BAI GUO YE; YAO YONG PU GONG YING; WU JU LOU DOU CAI; MI MENG HUA; NIU SHE TOU; TIAN SHAN ZHU ZI; BAI LI XIANG; SI CHI SI LENG CAO; SAN CHI LA RUI A; ZI WEI; RI BEN HUA BAI; CU YING MAO DIAN ZI CAO; FENG JIAO; YUAN BAI; LU CAO; GUANG HUO XIANG; NAN CHUAN GUAN CHUN HUA; NIU SHE TOU; LU CAO; SHAN WO JU; BAI GUO YEPlantago depressa;Lonicera japonica
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/淫羊藿/Epimedium sagittatum/structure/apigenin.mol2/TCM_database/2.清热药(64-64)/1.清热泻火药(13-13)/密蒙花/structure/apigenin.mol2/TCM_database/2003_3d_all/538.mol2/TCM_database/3.泻下药(13-13)/3.峻下逐水药(7-7)/芫花/structure/apigenin.mol2/TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/益母草/Structures/apigenin.mol2
Reference
2, 369, 388, 440, 463, 521, 597, 660, 698, 2080, 2531, 3029, 3850, 4144,4415, 4416, 4490, 4500, 4530, 4664, 4665, 4689, 4752, 4759, 5319, 5366,5400, 5501, 5508, 5535
Chi V 3 Ch
0
Dipole Mag
3.199173.199283.199393.199723.22283
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
28.366
Es Sum Ss O
5.528
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.7101
Kappa 2 Am
4.66102
Kappa 3 Am
2.29564
Num Hdonors
35
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
8.488
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.298
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.255
Es Sum Dss C
-0.126
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-284.272-286.337-286.579-290.365
Jurs Dpsa 3
75.052775.18975.308575.3161
Jurs Fnsa 1
0.828580.831610.83170.83427
Jurs Fnsa 2
-1.52677-1.53234-1.53251-1.53726
Jurs Fnsa 3
-0.16093-0.16149-0.16241-0.16248
Jurs Fpsa 1
0.165720.168290.168380.17141
Jurs Fpsa 2
0.120430.12230.122370.12456
Jurs Fpsa 3
0.011880.011950.01233
Jurs Pnsa 1
358.421359.037359.278362.34
Jurs Pnsa 2
-660.43-661.565-662.01-667.651
Jurs Pnsa 3
-69.852-69.8924-70.1459-70.1535
Jurs Ppsa 1
71.974872.699474.1485
Jurs Ppsa 3
5.160295.162635.337
Jurs Wnsa 1
155.009155.042155.2157.37
Jurs Wnsa 2
-285.621-285.682-285.973-289.971
Jurs Wnsa 3
-30.2158-30.2845-30.3047-30.3553
Jurs Wpsa 1
31.259731.386931.404532.0744
Jurs Wpsa 3
2.228892.230142.241192.30862
Num Pi Bonds
0
Tcm Name En
Buddleja officinalis;Potentilla chinensis;Perillaseed;Portulaca oleracea;Lonicera confuse;Perilla frutescens;Coastal Waterhyssop; Chinese juniper; Fortune PIumyew; Staminate Sage*; Wildcelery Variety; Medicinal Sage Leaf; Ramose Amberboa*; Sophora flavescens; Striate Kummerowia; Tamariskoid Spikemoss; Japanese Fleeceflower; Lilac Daphne; Fortune Plumyew; Common Yarrow; Lilac Daphne; Wilson Plumyew; BoreaI WiId Chrysanthemum; Chinese Ephedra; Chinese Soapberry Leaf; Boreal Wild Chrysanthemum; Hollyleaf Acanthus; CabIin PatchouIi; Medusa Saussurea; Bur Beggarticks; Pale Butterflybush; BreckIand Thyme; Propolis; Agrimonia pilosa; Tamariskoid Spikemoss; Taiwan Bletilla*; Ginkgo Ieaf; Officinal Dandelion; Spurless Columbine; Chinese Ephedra; Pale Butterflybush; Field Sowthistle; Dulcin Garcinia*; Breckland Thyme; Fourteech Schnabelia; Chrysanthemum morifolium Ramat; Centella asiatica; Creosote-bush; Chinese Trumpetcreeper; Sawara False Cypress; Propolis; Redflowered Swisscentaury*; Cablin Potchouli; Prain Microtoena; FieId SowthistIe; Redflowered Swisscentaury*; Indian Lettuce; Ginkgo LeafEpimedium Herb;Ligustrum lucidum;Cuscuta chinensisYI MU CAO; XIAO JI; Lobelia chinensis
Level1 Name
13.补虚药(60-62)2.清热药(64-64)2.清热药(64-64);1.解表药(28-28);4.利水渗湿药(27-27);9.化痰止咳平喘药(34-34)8.活血化瘀药(33-33)
Level2 Name
1.清热泻火药(13-13);1.发散风寒药(16-16);2.利水通淋药(11-11);3.清热解毒药(30-30);3.止咳平喘药(11-11)2.活血调经药(11-11)2.清热燥湿药(10-10)2.补阳药(22-23)
Admet Psa 2 D
88.677
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
3
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
3
Admet Alog P98
2.41
Admet Ext Ppb
-1.50736
Drug Likeness
0.3610.632
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
5
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
17
Organic Count
20
Rad Of Gyration
2.962792.962812.962833.28531
Shadow Xyfrac
0.61980.62045
Shadow Xzfrac
0.82539
Shadow Yzfrac
0.78535
Strain Energy
32.6532.6832.732.83
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
270.053
Molecular Sasa
433.411
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.852613.852713.85313.853113.8532
Shadow Ylength
8.723928.723958.724048.724528.72545
Shadow Zlength
3.40013.400143.400153.400193.40032
Level1 Name En
blood-activating and stasis-resolving medicinalheat-clearing medicinalheat-clearing medicinal;dampness-resolving medicinal;exterior-releasing medicinal;cough-suppressing and panting-calming medicinaltonifying and replenishing medicinal
Level2 Name En
blood-activating menstruationregulating medicinalheat-clearing and dampness-drying medicinalheat-clearing and fire-purging medicinal;heat-clearing and dampness-drying medicinal;heat-clearing and detoxicating medicinal;wind-cold-dispersing;water-draining and strangury-relieving medicinal;cough-suppressing and panting-calming medicinal;heat-clearing and detoxicating medicinalyang-tonifying medicinal
Admet Bbb Level
3
Isomeric Smiles
C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)OC[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)C(=O)O)C)(C[C@H]([C@@H]([C@@]3(C)CO)O)O)C
Molecular Savol
388.762
Molecule Weight
270.25504.78
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.615433
Admet Solubility
-2.977
Canonical Smiles
C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)OCC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1O)C)C(=O)O)C
Herb Alias Names
arjungenin58880-25-4Arjugenin(+)-Arjungenin2alpha,19alpha,23-Trihydroxyoleanolic acidW5DUN7969QUNII-W5DUN7969Q(1S,4aR,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acidOlean-12-en-28-oic acid, 2,3,19,23-tetrahydroxy-, (2alpha,3beta,4alpha,19alpha)-SCHEMBL564732
Minimized Energy
-1.68-1.77-1.8
Molecular Weight
504.350
Molecular Volume
188.3188.64191.73192.76
Molecular Weight
270.237270.24
Molecule Formula
C15H10O5|C15H9O5|C15H11O5
Num Macro Chains
0
Molecular Formula
C30H48O6
Molecular Formula
C15H10O5
Molecular Formula
C15H10O5C30H48O6
Num Rotatable Bonds
12
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
20
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
156.026
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.361
Admet Ext Hepatotoxic
1.71458
Admet Unknown Alog P98
0
Molecular Surface Area
246.53
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
86.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.359
Admet Ext Ppb Applicability#Md
11.0885
Fda Maximum Daily Dose (Fdamdd)
0.172
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.23442
Admet Ext Ppb Applicability#Mdpvalue
0.440851
Molecular Fractional Polar Surface Area
0.352
Admet Ext Hepatotoxic Applicability#Md
8.48738
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.689887
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.710529
Quantitative Estimate Of Drug Likeness（Qed）
0.361