Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 2Herb: 12Ingredient: 1Meta-analysis: 1Reference: 9Target: 15Links: 40
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39302
- Core Entity Id
- 72417
- Source Entity Count
- 1
- Preferred Name
- Sesamin
- Name En
- Pubchem Id
- 101612
- Smiles Canonical
- c1cc2c(cc1[C@H]1OC[C@H]3[C@@H]1CO[C@@H]3c1ccc3c(c1)OCO3)OCO2
- Molecular Formula
- C20H18O6
- Molecular Weight
- 354.3580
- Inchikey
- PEYUIKBAABKQKQ-AFHBHXEDSA-N
- Inchi
- InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19+,20+/m0/s1
- Isomeric Smiles
- C1[C@@H]2[C@@H](CO[C@@H]2C3=CC4=C(C=C3)OCO4)[C@@H](O1)C5=CC6=C(C=C5)OCO6
- Cas Id
- 133-03-9
- Ob Score
- 31.5710
- Mol Logp
- 3.2192
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8250
- Polar Surface Area
- 55.3800
- Molecular Volume
- 265.4800
- Alogp
- 2.2370
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-Asarinine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Asarinin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Zinc05223929
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(- )-asarinin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-sesamin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(-)-sesamin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-Asarinine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-Asarinine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-asarinine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-asarinine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Asarinin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Asarinin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Asarinin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sesamin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sesamin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Zinc05223929
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Zinc05223929
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Zinc05223929
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
asarinin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
sesamin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
无梗五加皮; 刺花椒; 五加皮; 皱叶木兰; 刺五加; 荜茇; 红楠皮; 细辛; 变形木兰; 毛泡桐; 中亚苦蒿; 枪刀药; 入地金牛(两面针); 黑芝麻; 汉城细辛; 青蒿; 椒属; 茸毛山香; 斯里兰卡土密树; 蒙大拿云翔; 辽细辛; 胡椒花椒; 绒毛山香; 蒙大拿芸香; 芸香科
Role
TCM_name
Source
TCMBank
Preferred
No
Name
细辛
Role
TCM_name
Source
TCMBank
Preferred
No
Name
细辛;胡椒花椒;辽细辛;佛手柑类植物;毛泡桐;得卡瑞花椒;阿诺提花椒;入地金牛(两面针)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
芫花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WU GENG WU JIA PI; CI HUA JIAO; Occurs in many plants; ZHONG YA KU HAO; MAO PAO TONG; BIAN XING MU LAN; XI XIN; HONG NAN PI; BI BA; CI WU JIA; ZHOU YE MU LAN; WU JIA PI; CI HUA JIAO; QIANG DAO YAO; Fagara xanthoxyloides (Rutaceae); MENG DA NA YUN XIANG; RONG MAO SHAN XIANG; HU JIAO HUA JIAO; LIAO XI XIN; MENG DA NA YUN XIANG; SI LI LAN KA TU MI SHU; RONG MAO SHAN XIANG; Fagara sp.; QING HAO; HAN CHENG XI XIN; HEI ZHI MA; RU DI JIN NIU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
XI XIN;HU JIAO HUA JIAO;LIAO XI XIN;Stauranthus perforatus;MAO PAO TONG;DE KA RUI HUA JIAO;A NUO TI HUA JIAO;RU DI JIN NIU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
汉城细辛 Asarum sieboldii
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Daphne genkwa
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Sessileflower Acanthopanax Root-bark; Acanthoid Pricklyash*; Slenderstyle Acanthopanax Root-bark; Wrinkleleaf Magnolia*; Manyprickle Acanthopanax; Long Pepper; Red Nanmu Bark; Siebold Wildginger; Mutable Magnolia* ; Royal Paulownia ; Common Wormwood; Montana Rue* ; Tomentose Bushmint* ; Japanese Pricklyash ; Manchurian Wildginger; Montana Rue*; Sri-Lankan Bridelia; Tomentose Bushmint*; Celery Wormwood; Seoul Siebold Wildginger; Oriental Sesame (black seed); Shinyleaf Pricklyash; Purple Hypoestes
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Siebold Wildginger ;Japanese Pricklyash ;Manchurian Wildginger;Royal Paulownia;Decary Pricklyash*;Arnotti PrickIyash*;Shinyleaf Pricklyash
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Wild ginger (xi xin)
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Episesamin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Sesamin
Role
alias
Source
HERB_v2
Preferred
No
Name
(+/-)-Sesamin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-ASARININ 97
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-ASARININ 97
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Asarinin
Role
alias
Source
SymMap_v2
Preferred
No
Name
(-)-Asarinin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Asarinin
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,3aS,4R,6aS)-1,4-Bis(benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,3aS,4R,6aS)-1,4-Bis(benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Benzodioxole, 5,5'-(tetrahydro-1H,3H-furo(3,4-c)furan-1,4-diyl)bis-, (+)-
Role
alias
Source
TCMBank
Preferred
No
Name
1,3-Benzodioxole, 5,5'-(tetrahydro-1H,3H-furo(3,4-c)furan-1,4-diyl)bis-, (1R-(1alpha,3aalpha,4beta,6aalpha))-
Role
alias
Source
TCMBank
Preferred
No
Name
1,3-Benzodioxole, 5,5'-(tetrahydro-1H,3H-furo(3,4-c)furan-1,4-diyl)bis-, (1R-(1alpha,3aalpha,4beta,6aalpha))-
Role
alias
Source
SymMap_v2
Preferred
No
Name
1,3-Benzodioxole, 5,5'-(tetrahydro-1H,3H-furo(3,4-c)furan-1,4-diyl)bis-, (1alpha,3a alpha,4beta,6a alpha)-
Role
alias
Source
TCMBank
Preferred
No
Name
1,3-Benzodioxole, 5,5'-[(1R,3aR,4S,6aR)-tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl]bis-, rel-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-Benzodioxole, 5,5'-[(1R,3aR,4S,6aR)-tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl]bis-, rel-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Benzodioxole,5,5'-[(1R,3aS,4S,6aS)-tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl]bis-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-Benzodioxole,5,5'-[(1R,3aS,4S,6aS)-tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl]bis-
Role
alias
Source
HERB_v2
Preferred
No
Name
11000-37-6
Role
alias
Source
SymMap_v2
Preferred
No
Name
11000-37-6
Role
alias
Source
TCMBank
Preferred
No
Name
13079-95-3
Role
alias
Source
HERB_v2
Preferred
No
Name
13079-95-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
133-03-9
Role
alias
Source
TCMBank
Preferred
No
Name
133-03-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
133-03-9
Role
alias
Source
HERB_v2
Preferred
No
Name
133-04-0
Role
alias
Source
TCMBank
Preferred
No
Name
133-04-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
133-04-0
Role
alias
Source
HERB_v2
Preferred
No
Name
133-04-0
Role
alias
Source
SymMap_v2
Preferred
No
Name
133-05-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
133-05-1
Role
alias
Source
TCMBank
Preferred
No
Name
133-05-1
Role
alias
Source
HERB_v2
Preferred
No
Name
133A040
Role
alias
Source
TCMBank
Preferred
No
Name
133A040
Role
alias
Source
SymMap_v2
Preferred
No
Name
333JW641ML
Role
alias
Source
SymMap_v2
Preferred
No
Name
333JW641ML
Role
alias
Source
HERB_v2
Preferred
No
Name
333JW641ML
Role
alias
Source
itcmdb_public
Preferred
No
Name
333JW641ML
Role
alias
Source
TCMBank
Preferred
No
Name
5,5'-[(1R,3aS,4S,6aS)-tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl]bis-1,3-benzodioxole
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,5'-[(1R,3aS,4S,6aS)-tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl]bis-1,3-benzodioxole
Role
alias
Source
HERB_v2
Preferred
No
Name
5-[(1R,3aR,4S,6aR)-4-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan-1-yl]-1,3-benzodioxole
Role
alias
Source
TCMBank
Preferred
No
Name
5-[(1R,3aS,4S,6aS)-4-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan-1-yl]-1,3-benzodioxole
Role
alias
Source
TCMBank
Preferred
No
Name
5-[(1S,3AS,4R,6AS)-4-(2H-1,3-BENZODIOXOL-5-YL)-HEXAHYDROFURO[3,4-C]FURAN-1-YL]-2H-1,3-BENZODIOXOLE
Role
alias
Source
SymMap_v2
Preferred
No
Name
5-[(1S,3AS,4R,6AS)-4-(2H-1,3-BENZODIOXOL-5-YL)-HEXAHYDROFURO[3,4-C]FURAN-1-YL]-2H-1,3-BENZODIOXOLE
Role
alias
Source
TCMBank
Preferred
No
Name
5-[(3R,3aS,6R,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole
Role
alias
Source
HERB_v2
Preferred
No
Name
5-[(3R,3aS,6R,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-[(3R,3aS,6S,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-[(3R,3aS,6S,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole
Role
alias
Source
HERB_v2
Preferred
No
Name
607-80-7
Role
alias
Source
HERB_v2
Preferred
No
Name
607-80-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
9VCT11F572
Role
alias
Source
itcmdb_public
Preferred
No
Name
9VCT11F572
Role
alias
Source
HERB_v2
Preferred
No
Name
ACon1_000986
Role
alias
Source
TCMBank
Preferred
No
Name
AI 3-21202
Role
alias
Source
itcmdb_public
Preferred
No
Name
AI 3-21202
Role
alias
Source
HERB_v2
Preferred
No
Name
AI3-00810
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-21201
Role
alias
Source
itcmdb_public
Preferred
No
Name
AI3-21201
Role
alias
Source
HERB_v2
Preferred
No
Name
AI3-21202
Role
alias
Source
TCMBank
Preferred
No
Name
AK608252
Role
alias
Source
TCMBank
Preferred
No
Name
AK608252
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS000278098
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS000278098
Role
alias
Source
TCMBank
Preferred
No
Name
Asarinin
Role
alias
Source
HERB_v2
Preferred
No
Name
BG01067667
Role
alias
Source
SymMap_v2
Preferred
No
Name
BG01067667
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_002743
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 8100
Role
alias
Source
SymMap_v2
Preferred
No
Name
CCRIS 8100
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1572261
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL1572261
Role
alias
Source
TCMBank
Preferred
No
Name
D-(+)-Sesamin
Role
alias
Source
HERB_v2
Preferred
No
Name
DivK1c_007054
Role
alias
Source
TCMBank
Preferred
No
Name
Episesamin
Role
alias
Source
HERB_v2
Preferred
No
Name
Fagarol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Fagarol
Role
alias
Source
HERB_v2
Preferred
No
Name
KBio1_001998
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_002036
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_004604
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_007172
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_002243
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_002110
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_002036
Role
alias
Source
TCMBank
Preferred
No
Name
L-asarinin
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_001224
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-000-882-076
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-000-882-076
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00017230-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00017230-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00017230-02
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00142464-01
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00142464-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 31773
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL6704290
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL6704290
Role
alias
Source
SymMap_v2
Preferred
No
Name
SDCCGMLS-0066831.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_000701
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM1504180
Role
alias
Source
TCMBank
Preferred
No
Name
Sezamin
Role
alias
Source
HERB_v2
Preferred
No
Name
Sezamin
Role
alias
Source
itcmdb_public
Preferred
No
Name
SpecPlus_000958
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_000811
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_001162
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001725
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000490
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_001556
Role
alias
Source
TCMBank
Preferred
No
Name
TNP00112
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-333JW641ML
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-333JW641ML
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-9VCT11F572
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-9VCT11F572
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-F6PWY73ZGT component PEYUIKBAABKQKQ-FQZPYLGXSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-F6PWY73ZGT component PEYUIKBAABKQKQ-FQZPYLGXSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
Xanthoxyln S
Role
alias
Source
TCMBank
Preferred
No
Name
Xanthoxyln S
Role
alias
Source
SymMap_v2
Preferred
No
Name
Xanthoxyln S
Role
alias
Source
HERB_v2
Preferred
No
Name
Xanthoxyln S
Role
alias
Source
itcmdb_public
Preferred
No
Name
Y0033
Role
alias
Source
SymMap_v2
Preferred
No
Name
Y0033
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC03874953
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC05223929
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC12375085
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC12375085
Role
alias
Source
TCMBank
Preferred
No
Name
d-Sesamin
Role
alias
Source
itcmdb_public
Preferred
No
Name
diasesamin
Role
alias
Source
itcmdb_public
Preferred
No
Name
diasesamin
Role
alias
Source
HERB_v2
Preferred
No
Name
l-asarinin
Role
alias
Source
HERB_v2
Preferred
No
Name
l-asarinin
Role
alias
Source
itcmdb_public
Preferred
No
Name
l-sesamin
Role
alias
Source
HERB_v2
Preferred
No
Name
l-sesamin
Role
alias
Source
itcmdb_public
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
3.泻下药(13-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
purgative medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.发散风寒药(16-16)
Role
level2_name
Source
TCMBank
Preferred
No
Name
3.峻下逐水药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
drastic (purgative) water-expelling medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
菟丝子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Cuscuta chinensis
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.补阳药(22-23)
Role
level2_name
Source
TCMBank
Preferred
No
Name
yang-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
1-10 asarinin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
汉城细辛或货细辛
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
1-1sesamin
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
1-AsarinineAsarininZinc05223929(- )-asarinin(-)-sesamin无梗五加皮; 刺花椒; 五加皮; 皱叶木兰; 刺五加; 荜茇; 红楠皮; 细辛; 变形木兰; 毛泡桐; 中亚苦蒿; 枪刀药; 入地金牛(两面针); 黑芝麻; 汉城细辛; 青蒿; 椒属; 茸毛山香; 斯里兰卡土密树; 蒙大拿云翔; 辽细辛; 胡椒花椒; 绒毛山香; 蒙大拿芸香; 芸香科细辛细辛;胡椒花椒;辽细辛;佛手柑类植物;毛泡桐;得卡瑞花椒;阿诺提花椒;入地金牛(两面针)芫花WU GENG WU JIA PI; CI HUA JIAO; Occurs in many plants; ZHONG YA KU HAO; MAO PAO TONG; BIAN XING MU LAN; XI XIN; HONG NAN PI; BI BA; CI WU JIA; ZHOU YE MU LAN; WU JIA PI; CI HUA JIAO; QIANG DAO YAO; Fagara xanthoxyloides (Rutaceae); MENG DA NA YUN XIANG; RONG MAO SHAN XIANG; HU JIAO HUA JIAO; LIAO XI XIN; MENG DA NA YUN XIANG; SI LI LAN KA TU MI SHU; RONG MAO SHAN XIANG; Fagara sp.; QING HAO; HAN CHENG XI XIN; HEI ZHI MA; RU DI JIN NIUXI XIN;HU JIAO HUA JIAO;LIAO XI XIN;Stauranthus perforatus;MAO PAO TONG;DE KA RUI HUA JIAO;A NUO TI HUA JIAO;RU DI JIN NIU汉城细辛 Asarum sieboldiiDaphne genkwaSessileflower Acanthopanax Root-bark; Acanthoid Pricklyash*; Slenderstyle Acanthopanax Root-bark; Wrinkleleaf Magnolia*; Manyprickle Acanthopanax; Long Pepper; Red Nanmu Bark; Siebold Wildginger; Mutable Magnolia* ; Royal Paulownia ; Common Wormwood; Montana Rue* ; Tomentose Bushmint* ; Japanese Pricklyash ; Manchurian Wildginger; Montana Rue*; Sri-Lankan Bridelia; Tomentose Bushmint*; Celery Wormwood; Seoul Siebold Wildginger; Oriental Sesame (black seed); Shinyleaf Pricklyash; Purple HypoestesSiebold Wildginger ;Japanese Pricklyash ;Manchurian Wildginger;Royal Paulownia;Decary Pricklyash*;Arnotti PrickIyash*;Shinyleaf PricklyashWild ginger (xi xin)(+)-Episesamin(+)-Sesamin(+/-)-Sesamin(-)-ASARININ 97(-)-Asarinin(1R,3aS,4R,6aS)-1,4-Bis(benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan1,3-Benzodioxole, 5,5'-(tetrahydro-1H,3H-furo(3,4-c)furan-1,4-diyl)bis-, (+)-1,3-Benzodioxole, 5,5'-(tetrahydro-1H,3H-furo(3,4-c)furan-1,4-diyl)bis-, (1R-(1alpha,3aalpha,4beta,6aalpha))-1,3-Benzodioxole, 5,5'-(tetrahydro-1H,3H-furo(3,4-c)furan-1,4-diyl)bis-, (1alpha,3a alpha,4beta,6a alpha)-1,3-Benzodioxole, 5,5'-[(1R,3aR,4S,6aR)-tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl]bis-, rel-1,3-Benzodioxole,5,5'-[(1R,3aS,4S,6aS)-tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl]bis-11000-37-613079-95-3133-03-9133-04-0133-05-1133A040333JW641ML5,5'-[(1R,3aS,4S,6aS)-tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl]bis-1,3-benzodioxole5-[(1R,3aR,4S,6aR)-4-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan-1-yl]-1,3-benzodioxole5-[(1R,3aS,4S,6aS)-4-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan-1-yl]-1,3-benzodioxole5-[(1S,3AS,4R,6AS)-4-(2H-1,3-BENZODIOXOL-5-YL)-HEXAHYDROFURO[3,4-C]FURAN-1-YL]-2H-1,3-BENZODIOXOLE5-[(3R,3aS,6R,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole5-[(3R,3aS,6S,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole607-80-79VCT11F572ACon1_000986AI 3-21202AI3-00810AI3-21201AI3-21202AK608252AKOS000278098BG01067667BSPBio_002743CCRIS 8100CHEMBL1572261D-(+)-SesaminDivK1c_007054EpisesaminFagarolKBio1_001998KBio2_002036KBio2_004604KBio2_007172KBio3_002243KBioGR_002110KBioSS_002036L-asarininMEGxp0_001224MolPort-000-882-076NCGC00017230-01NCGC00017230-02NCGC00142464-01NSC 31773SCHEMBL6704290SDCCGMLS-0066831.P001SPBio_000701SPECTRUM1504180SezaminSpecPlus_000958Spectrum2_000811Spectrum3_001162Spectrum4_001725Spectrum5_000490Spectrum_001556TNP00112UNII-333JW641MLUNII-9VCT11F572UNII-F6PWY73ZGT component PEYUIKBAABKQKQ-FQZPYLGXSA-NXanthoxyln SY0033ZINC03874953ZINC12375085d-Sesamindiasesaminl-sesamin1.解表药(28-28)3.泻下药(13-13)exterior-releasing medicinalpurgative medicinal1.发散风寒药(16-16)3.峻下逐水药(7-7)drastic (purgative) water-expelling medicinalwind-cold-dispersing菟丝子Cuscuta chinensis13.补虚药(60-62)tonifying and replenishing medicinal2.补阳药(22-23)yang-tonifying medicinal1-10 asarinin汉城细辛或货细辛1-1sesamin
Cross References
Trusted external identifiers retained for this final record.
Cas
133-03-9133-04-0607-80-7
Hit
C0399
Herb
HBIN002331HBIN017025HBIN017026HBIN032687HBIN043798HBIN043799HBIN048981
Npass
NPC129687NPC158526NPC171928NPC271397NPC33611
Tcmid
183319762299303711137120
Tcmsp
MOL000986MOL001558MOL009849
Sym Map
SMIT00113SMIT03472SMIT10931SMIT14388
Tcm Id
1017165256595
Pub Chem
1016121020048731093711811869417233333382073520472307
Tcmbank
TCMBANKIN003602TCMBANKIN005956TCMBANKIN022494TCMBANKIN024366TCMBANKIN028725TCMBANKIN045479TCMBANKIN055164TCMBANKIN057874TCMBANKIN058567TCMBANKIN027757TCMBANKIN002774TCMBANKIN010955
Etcm Ingredient
(-)-asarinin(-)-sesaminSesaminasarinind-Sesamin1-10 asarinin
Itcmdb Generated
ITX-INGREDIENT-2FD7C5CBDE3AITX-INGREDIENT-372C8EC79148ITX-INGREDIENT-37BDDDA7B74AITX-INGREDIENT-65245A820DE7ITX-INGREDIENT-734244ECC743ITX-INGREDIENT-9869FEC6028FITX-INGREDIENT-CC57E1C10FBAITX-INGREDIENT-EB2101E76A53ITX-INGREDIENT-F42262D625A0ITX-INGREDIENT-554A0BA12697ITX-INGREDIENT-CB86E80D98A5ITX-INGREDIENT-1E6CC49FCD90ITX-INGREDIENT-DF60487ABC2FITX-INGREDIENT-5E66B849AB9E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.08505
Jx
1.21304
Jy
1.28413
Bic
0.5922
Cic
1.61538
Phi
3.43875
Sic
0.65633
Log D
2.237
Sc 0
26
Sc 1
31
Sc 2
46
Type
Blood ingredients,Other ingredientsOther ingredients
Alog P
2.237
Chi 0
17.0872
Chi 1
12.8653
Chi 2
11.8585
In Ch I
InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19+,20+/m0/s1InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19+,20+/m1/s1InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19-,20+/m0/s1InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19-,20+/m1/s1
Mol Wt
354.3580000000001
Pmi X
70.094870.864979.37579.879280.532180.5354
Cas Id
133-03-9
Energy
102.33102.89105.03114.04117.6499.67
Sc 3 C
10
Sc 3 P
68
Smiles
C1([H])([H])Oc(c([H])c([C@]2([H])[C@@]([H])(C([H])([H])O[C@]3([H])c4c([H])c([H])c(OC([H])([H])O5)c5c4[H])[C@]3([H])C([H])([H])O2)c([H])c6[H])c6O1C1([H])([H])Oc(c([H])c([H])c([C@@]2([H])OC([H])([H])[C@]([H])([C@@]([H])(c3c([H])c(OC([H])([H])O4)c4c([H])c3[H])OC5([H])[H])[C@@]25[H])c6[H])c6O1C1C2C(COC2C3=CC4=C(C=C3)OCO4)C(O1)C5=CC6=C(C=C5)OCO6O1c(c([H])c([H])c([C@]2([H])OC([H])([H])[C@@]([H])([C@@]([H])(c3c([H])c(OC([H])([H])O4)c4c([H])c3[H])OC5([H])[H])[C@]25[H])c6[H])c6OC1([H])[H][C@@]1([H])(c2c([H])c(OC([H])([H])O3)c3c([H])c2[H])[C@]([H])(C([H])([H])O[C@@]4([H])c5c([H])c(OC([H])([H])O6)c6c([H])c5[H])[C@@]4([H])C([H])([H])O1c1([C@@]2([H])OC([H])([H])[C@]([H])([C@]([H])(c3c([H])c(OC([H])([H])O4)c4c([H])c3[H])OC5([H])[H])[C@@]25[H])c([H])c(OC([H])([H])O6)c6c([H])c1[H]c1([C@]2([H])[C@]3([H])[C@@]([H])([C@@]([H])(c4c([H])c(OC([H])([H])O5)c5c([H])c4[H])OC3([H])[H])C([H])([H])O2)c([H])c(OC([H])([H])O6)c6c([H])c1[H]
Zagreb
154
37 Flag
37
Chi 3 C
1.54433
Chi 3 P
11.188
Chi V 0
14.0514
Chi V 1
8.88986
Chi V 2
7.06097
C Count
20
Kappa 1
16.9095
Kappa 2
6.80529
Kappa 3
2.86505
Mol Log P
3.219200000000002
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
89.745
Chi 3 Ch
0
Dipole X
-0.00017-0.0005-0.024270.411730.466916e-05
Dipole Y
-3e-050.0070.007270.082740.231261e-05
Dipole Z
-0.39886-0.40587-0.6281-0.633570.405380.40579
Iac Mean
1.43654
In Ch Ikey
PEYUIKBAABKQKQ-AFHBHXEDSA-NPEYUIKBAABKQKQ-FQZPYLGXSA-NPEYUIKBAABKQKQ-NSMLZSOPSA-NPEYUIKBAABKQKQ-WZBLMQSHSA-N
Is Chiral
0
Ob Score
31.57131.571120831.5711214.0914.0911367844.09113756.54756.5470561
Suppress
0
Tcm Name
无梗五加皮; 刺花椒; 五加皮; 皱叶木兰; 刺五加; 荜茇; 红楠皮; 细辛; 变形木兰; 毛泡桐; 中亚苦蒿; 枪刀药; 入地金牛(两面针); 黑芝麻; 汉城细辛; 青蒿; 椒属; 茸毛山香; 斯里兰卡土密树; 蒙大拿云翔; 辽细辛; 胡椒花椒; 绒毛山香; 蒙大拿芸香; 芸香科细辛细辛;胡椒花椒;辽细辛;佛手柑类植物;毛泡桐;得卡瑞花椒;阿诺提花椒;入地金牛(两面针)芫花黑芝 麻
Admet Bbb
-0.311
Chi V 3 C
0.8364
Chi V 3 P
5.71446
Es Sum D O
0
Es Sum T N
0
E Adj Equ
437.566
E Adj Mag
600.168
Hba Count
6
Hbd Count
0
Iac Total
63.208
Jurs Rasa
0.730830.732730.733840.735620.738980.74105
Jurs Rncg
0.16547
Jurs Rncs
2.87222.907662.978583.014043.04953.08496
Jurs Rpcg
0.14739
Jurs Rpcs
7.404627.440227.475827.51142
Jurs Rpsa
0.258940.261010.264370.266150.267260.26916
Jurs Sasa
516.401517.711518.758518.871522.779525.46
Jurs Tasa
379.921381.611383.061384.027384.51
Jurs Tpsa
134.361134.79137.147137.79139.719141.433
Num Atoms
26
Num Bonds
31
Num Rings
6
Shadow Xy
91.638191.647792.435292.50792.507892.6472
Shadow Xz
58.62558.63858.774359.007362.609762.8468
Shadow Yz
24.751824.844426.590126.595926.65426.7316
Shadow Nu
3.904823.925163.926053.927474.019474.03462
Tcm Name2
WU GENG WU JIA PI; CI HUA JIAO; Occurs in many plants; ZHONG YA KU HAO; MAO PAO TONG; BIAN XING MU LAN; XI XIN; HONG NAN PI; BI BA; CI WU JIA; ZHOU YE MU LAN; WU JIA PI; CI HUA JIAO; QIANG DAO YAO; Fagara xanthoxyloides (Rutaceae); MENG DA NA YUN XIANG; RONG MAO SHAN XIANG; HU JIAO HUA JIAO; LIAO XI XIN; MENG DA NA YUN XIANG; SI LI LAN KA TU MI SHU; RONG MAO SHAN XIANG; Fagara sp.; QING HAO; HAN CHENG XI XIN; HEI ZHI MA; RU DI JIN NIUXI XIN;HU JIAO HUA JIAO;LIAO XI XIN;Stauranthus perforatus;MAO PAO TONG;DE KA RUI HUA JIAO;A NUO TI HUA JIAO;RU DI JIN NIU汉城细辛 Asarum sieboldii
V Adj Equ
298.908
V Adj Mag
369.16
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/细辛/汉城细辛 Asarum sieboldii/structure/(-)-asarinin.mol2/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/细辛/汉城细辛 Asarum sieboldii/structure/(-)-sesamin.mol2/TCM_database/13.补虚药(60-62)/4.补阴药(17-17)/黑芝 麻/structure/sesamin.mol2/TCM_database/2003_3d_all/653.mol2/TCM_database/2003_3d_all/7678.mol2/TCM_database/3.泻下药(13-13)/3.峻下逐水药(7-7)/芫花/structure/(+)-sesamin.mol2
Reference
2, 658, 660, 2021, 3510, 4181, 4712, 4927, 5385, 5501, 5505, 55086, 658, 660
Chi V 3 Ch
0
Dipole Mag
0.398920.405790.405860.406170.786990.79019
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
0
Es Sum Ss O
34.181
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.2766
Kappa 2 Am
5.8526
Kappa 3 Am
2.3841
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
4
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
12.105
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
5.42
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
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
-59.8587-60.9373-67.1625-70.4042-83.6845-87.3311
Jurs Dpsa 3
73.62673.710774.593474.674375.286975.9256
Jurs Fnsa 1
0.557690.558720.565020.567990.580030.58309
Jurs Fnsa 2
-1.25593-1.25825-1.27245-1.27913-1.30625-1.31315
Jurs Fnsa 3
-0.09537-0.09627-0.09723-0.09812-0.09886-0.0997
Jurs Fpsa 1
0.41690.419960.4320.434970.441270.4423
Jurs Fpsa 2
0.448560.451860.464810.468010.474790.4759
Jurs Fpsa 3
0.044790.045150.045960.04630.046690.04672
Jurs Pnsa 1
289.309289.904291.782294.057303.232306.395
Jurs Pnsa 2
-651.523-652.865-657.093-662.218-682.879-690.003
Jurs Pnsa 3
-49.4812-49.7119-50.4365-50.7953-51.6787-52.3861
Jurs Ppsa 1
219.064219.547223.653224.619228.967229.45
Jurs Ppsa 3
23.539523.608123.798123.914124.229624.2379
Jurs Wnsa 1
150.081150.423150.677152.237158.523160.998
Jurs Wnsa 2
-337.983-338.753-339.324-342.837-356.995-362.569
Jurs Wnsa 3
-25.6713-25.6744-26.1644-26.2973-27.0166-27.5268
Jurs Wpsa 1
114.775115.109115.788115.994118.804119.029
Jurs Wpsa 3
12.320512.341812.349312.369112.57212.5736
Num Pi Bonds
0
Tcm Name En
Daphne genkwaSesamum indicumSessileflower Acanthopanax Root-bark; Acanthoid Pricklyash*; Slenderstyle Acanthopanax Root-bark; Wrinkleleaf Magnolia*; Manyprickle Acanthopanax; Long Pepper; Red Nanmu Bark; Siebold Wildginger; Mutable Magnolia* ; Royal Paulownia ; Common Wormwood; Montana Rue* ; Tomentose Bushmint* ; Japanese Pricklyash ; Manchurian Wildginger; Montana Rue*; Sri-Lankan Bridelia; Tomentose Bushmint*; Celery Wormwood; Seoul Siebold Wildginger; Oriental Sesame (black seed); Shinyleaf Pricklyash; Purple HypoestesSiebold Wildginger ;Japanese Pricklyash ;Manchurian Wildginger;Royal Paulownia;Decary Pricklyash*;Arnotti PrickIyash*;Shinyleaf PricklyashWild ginger (xi xin)
Level1 Name
1.解表药(28-28)13.补虚药(60-62)3.泻下药(13-13)
Level2 Name
1.发散风寒药(16-16)3.峻下逐水药(7-7)4.补阴药(17-17)
Admet Psa 2 D
53.58
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
0
Es Count Ss O
6
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.933
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.692
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
0
Admet Alog P98
2.2362.237
Admet Ext Ppb
2.65826
Drug Likeness
0.825
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
0
Es Count Dss C
0
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
6
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
29
Organic Count
26
Rad Of Gyration
4.918464.918474.920284.921355.014895.01583
Shadow Xyfrac
0.708510.71610.71950.72010.72101
Shadow Xzfrac
0.691120.692020.692930.71631
Shadow Yzfrac
0.7750.777380.81250.81365
Strain Energy
45.6848.250.0450.360.4162.32
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
354.11
Molecular Sasa
528.313
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.24718.249118.251718.778918.7791
Shadow Ylength
6.815016.887457.030557.030597.040647.04904
Shadow Zlength
4.647194.64824.649254.654444.672034.67293
Level1 Name En
exterior-releasing medicinalpurgative medicinaltonifying and replenishing medicinal
Level2 Name En
drastic (purgative) water-expelling medicinalwind-cold-dispersingyin-tonifying medicinal
Admet Bbb Level
2
Isomeric Smiles
C1[C@@H]2[C@@H](CO[C@@H]2C3=CC4=C(C=C3)OCO4)[C@@H](O1)C5=CC6=C(C=C5)OCO6C1[C@@H]2[C@@H](CO[C@H]2C3=CC4=C(C=C3)OCO4)[C@@H](O1)C5=CC6=C(C=C5)OCO6C1[C@H]2[C@H](CO[C@@H]2C3=CC4=C(C=C3)OCO4)[C@@H](O1)C5=CC6=C(C=C5)OCO6C1[C@H]2[C@H](CO[C@@H]2C3=CC4=C(C=C3)OCO4)[C@H](O1)C5=CC6=C(C=C5)OCO6
Molecular Savol
464.814
Molecule Weight
354.38
Num Atom Classes
1326
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.200572
Admet Solubility
-4.296
Canonical Smiles
C1C2C(COC2C3=CC4=C(C=C3)OCO4)C(O1)C5=CC6=C(C=C5)OCO6
Herb Alias Names
133-05-1AsarininEpisesamin133-03-9(+)-EpisesaminASARININ (-)AI 3-212021,3-Benzodioxole, 5,5'-[(1R,3aR,4S,6aR)-tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl]bis-, rel-(-)-ASARININ 97Asarinin, (+)-
Minimized Energy
52.8553.6353.9954.1354.7355.32
Molecular Weight
354.110
Molecular Volume
265.48266.85268.22269.59270.62
Molecular Weight
354.35354.353354.4 g/mol
Molecule Formula
C20H18O6
Num Macro Chains
0
Molecular Formula
C20H18O6
Molecular Formula
C20H18O6
Molecular Formula
C20H18O6
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
31
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
2
Molecular Polar Sasa
52.8356
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
04
Molecular Solubility
-3.078
Admet Ext Hepatotoxic
-0.787141
Admet Unknown Alog P98
0
Molecular Surface Area
306.04
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
55.38
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.1
Admet Ext Ppb Applicability#Md
10.0454
Fda Maximum Daily Dose (Fdamdd)
0.4870.4910.5080.853
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.7374
Admet Ext Ppb Applicability#Mdpvalue
0.893613
Molecular Fractional Polar Surface Area
0.18
Admet Ext Hepatotoxic Applicability#Md
10.9982
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0000515.1e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.006234
Quantitative Estimate Of Drug Likeness（Qed）
0.825