Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11047
- Core Entity Id
- 15443
- Source Entity Count
- 1
- Preferred Name
- Antiquol c
- Name En
- Pubchem Id
- 102024455
- Smiles Canonical
- CC(CCC=C(C)C)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)O)C)C)C
- Molecular Formula
- C30H48O
- Molecular Weight
- 424.7130
- Inchikey
- ZBFPGLKEWSMWSG-WZLOIPHISA-N
- Inchi
- InChI=1S/C30H48O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,12,15,21-22,25-26,31H,9,11,13-14,16-19H2,1-8H3/t21-,22+,25+,26+,28-,29+,30-/m1/s1
- Isomeric Smiles
- C[C@H](CCC=C(C)C)[C@@H]1CC[C@]2([C@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 8.2551
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4500
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Antiquol C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Antiquol c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Antiquol c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
antiquol c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3S,5R,10S,13S,14S,17S)-17-((R)-1,5-Dimethyl-hex-4-enyl)-4,4,10,13,14-pentamethyl-2,3,4,5,6,10,12,13,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,5R,10S,13S,14S,17S)-17-((R)-1,5-Dimethyl-hex-4-enyl)-4,4,10,13,14-pentamethyl-2,3,4,5,6,10,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
6139-09-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
6139-09-9
Role
alias
Source
HERB_v2
Preferred
No
Name
Agnosterin
Role
alias
Source
HERB_v2
Preferred
No
Name
Agnosterin
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL517452
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL517452
Role
alias
Source
HERB_v2
Preferred
No
Name
Eupha-7,9(11)-dien-3.beta.-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Eupha-7,9(11)-dien-3beta-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
Lanosta-7,9(11)-dien-3-ol, (ebeta,13alpha,14beta,17alpha)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Lanosta-7,9(11)-dien-3-ol, (ebeta,13alpha,14beta,17alpha)-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3S,5R,10S,13S,14S,17S)-17-((R)-1,5-Dimethyl-hex-4-enyl)-4,4,10,13,14-pentamethyl-2,3,4,5,6,10,12,13,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-ol(3S,5R,10S,13S,14S,17S)-17-((R)-1,5-Dimethyl-hex-4-enyl)-4,4,10,13,14-pentamethyl-2,3,4,5,6,10,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol6139-09-9AgnosterinCHEMBL517452Eupha-7,9(11)-dien-3.beta.-olEupha-7,9(11)-dien-3beta-olLanosta-7,9(11)-dien-3-ol, (ebeta,13alpha,14beta,17alpha)-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016384
Tcmid
1464
Pub Chem
102024455489918
Tcmbank
TCMBANKIN047950
Etcm Ingredient
Antiquol C
Itcmdb Generated
ITX-INGREDIENT-30B83B9C255C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H48O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,12,15,21-22,25-26,31H,9,11,13-14,16-19H2,1-8H3/t21-,22+,25+,26+,28-,29+,30-/m1/s1
Mol Wt
424.7130000000002
Smiles
CC(CCC=C(C)C)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)O)C)C)C
Mol Log P
8.255100000000008
In Ch Ikey
ZBFPGLKEWSMWSG-WZLOIPHISA-N
Mol2 Path
/TCM_database/2007_3d_all/01464.mol2
Reference
4606
Num Hdonors
1
Drug Likeness
0.45
Num Hacceptors
1
Isomeric Smiles
C[C@H](CCC=C(C)C)[C@@H]1CC[C@]2([C@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C
Canonical Smiles
CC(CCC=C(C)C)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)O)C)C)C
Herb Alias Names
Eupha-7,9(11)-dien-3beta-ol(3S,5R,10S,13S,14S,17S)-17-((R)-1,5-Dimethyl-hex-4-enyl)-4,4,10,13,14-pentamethyl-2,3,4,5,6,10,12,13,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-ol6139-09-9Lanosta-7,9(11)-dien-3-ol, (ebeta,13alpha,14beta,17alpha)-Agnosterin(3S,5R,10S,13S,14S,17S)-17-((R)-1,5-Dimethyl-hex-4-enyl)-4,4,10,13,14-pentamethyl-2,3,4,5,6,10,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-olCHEMBL517452Eupha-7,9(11)-dien-3.beta.-olLanosta-7,9(11)-dien-3-ol, (e.beta.,13.alpha.,14.beta.,17.alpha.)-
Molecular Weight
424.370
Molecular Weight
424.7 g/mol
Molecular Formula
C30H48O
Molecular Formula
C30H48O
Molecular Formula
C30H48O
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.819
Quantitative Estimate Of Drug Likeness（Qed）
0.450