Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 5Ingredient: 1Target: 2Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32947
- Core Entity Id
- 39814
- Source Entity Count
- 1
- Preferred Name
- Sebiferic acid
- Name En
- Pubchem Id
- 102090422
- Smiles Canonical
- CC(=C)C1CCC2(C1CCC3(C2CCC4C3(CCC(C4(C)CCC(=O)O)C(=C)C)C)C)C
- Molecular Formula
- C30H48O2
- Molecular Weight
- 440.7120
- Inchikey
- STWHPCOPDBFRNW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C30H48O2/c1-19(2)21-11-15-28(6)23(21)13-18-30(8)25(28)10-9-24-27(5,16-14-26(31)32)22(20(3)4)12-17-29(24,30)7/h21-25H,1,3,9-18H2,2,4-8H3,(H,31,32)
- Isomeric Smiles
- CC(=C)C1CCC2(C1CCC3(C2CCC4C3(CCC(C4(C)CCC(=O)O)C(=C)C)C)C)C
- Cas Id
- 52809-09-3
- Ob Score
- 7.9580
- Mol Logp
- 8.2848
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4370
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sebiferic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sebiferic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sebiferic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Sebiferic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sebiferic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-[1,2,6,11-tetramethyl-5,14-bis(prop-1-en-2-yl)tetracyclo[8.7.0.0
Role
alias
Source
TCMBank
Preferred
No
Name
3-[4,9,10,14-tetramethyl-3,17-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3-[4,9,10,14-tetramethyl-3,17-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[4,9,10,14-tetramethyl-3,17-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NT0B0
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:197172
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:197172
Role
alias
Source
HERB_v2
Preferred
No
Name
sebiferic acid
Role
alias
Source
TCMBank
Preferred
No
Name
{11,15}]heptadecan-6-yl]propanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
{2,7}.0
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-[1,2,6,11-tetramethyl-5,14-bis(prop-1-en-2-yl)tetracyclo[8.7.0.03-[4,9,10,14-tetramethyl-3,17-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acidAC1NT0B0CHEBI:197172{11,15}]heptadecan-6-yl]propanoic acid{2,7}.0
Cross References
Trusted external identifiers retained for this final record.
Cas
52809-09-3
Herb
HBIN043549
Tcmid
1958225317
Tcmsp
MOL008147
Sym Map
SMIT09472SMIT18827
Pub Chem
1020904225321206
Tcmbank
TCMBANKIN000885
Etcm Ingredient
Sebiferic acid
Itcmdb Generated
ITX-INGREDIENT-C7B92BAD64EC
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H48O2/c1-19(2)21-11-15-28(6)23(21)13-18-30(8)25(28)10-9-24-27(5,16-14-26(31)32)22(20(3)4)12-17-29(24,30)7/h21-25H,1,3,9-18H2,2,4-8H3,(H,31,32)
Mol Wt
440.7120000000003
Cas Id
52809-09-3
Smiles
CC(=C)C1CCC2(C1CCC3(C2CCC4C3(CCC(C4(C)CCC(=O)O)C(=C)C)C)C)C
Mol Log P
8.284800000000006
Version
v1,v2
In Ch Ikey
STWHPCOPDBFRNW-UHFFFAOYSA-N
Ob Score
7.9587.9584226577.958423
Suppress
1
Num Hdonors
1
Drug Likeness
0.437
Num Hacceptors
1
Isomeric Smiles
CC(=C)C1CCC2(C1CCC3(C2CCC4C3(CCC(C4(C)CCC(=O)O)C(=C)C)C)C)C
Molecule Weight
440.78
Canonical Smiles
CC(=C)C1CCC2(C1CCC3(C2CCC4C3(CCC(C4(C)CCC(=O)O)C(=C)C)C)C)C
Herb Alias Names
CHEBI:1971723-[4,9,10,14-tetramethyl-3,17-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid
Molecular Weight
440.370
Molecular Weight
440.7
Molecular Formula
C30H48O2
Molecular Formula
C30H48O2
Molecular Formula
C30H48O2
Num Rotatable Bonds
5
Link Ingredient Id
9472.0
Fda Maximum Daily Dose (Fdamdd)
0.106
Quantitative Estimate Of Drug Likeness（Qed）
0.437