Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33136
- Core Entity Id
- 40025
- Source Entity Count
- 1
- Preferred Name
- Serratagenic acid
- Name En
- Pubchem Id
- 21594175
- Smiles Canonical
- CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C(=O)O)C)C)C
- Molecular Formula
- C30H46O5
- Molecular Weight
- 486.6930
- Inchikey
- MCHKKYSPJGWAHQ-PGUYSIQDSA-N
- Inchi
- InChI=1S/C30H46O5/c1-25(2)20-9-12-29(6)21(27(20,4)11-10-22(25)31)8-7-18-19-17-26(3,23(32)33)13-15-30(19,24(34)35)16-14-28(18,29)5/h7,19-22,31H,8-17H2,1-6H3,(H,32,33)(H,34,35)/t19-,20-,21+,22-,26+,27-,28+,29+,30-/m0/s1
- Isomeric Smiles
- C[C@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)O
- Cas Id
- 6488-64-8
- Ob Score
- 14.3489
- Mol Logp
- 6.2983
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3980
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Serratagenic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Serratagenic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Serratagenic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
serratagenic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
serratagenic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
6488-64-8
Role
alias
Source
HERB_v2
Preferred
No
Name
6488-64-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
Olean-12-ene-28,29-dioic acid, 3-hydroxy-, (3beta,20alpha)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Olean-12-ene-28,29-dioic acid, 3-hydroxy-, (3beta,20alpha)-
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2168814
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL2168814
Role
alias
Source
HERB_v2
Preferred
No
Name
Serratagenic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Serratagenic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
serratagenic acid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid6488-64-8Olean-12-ene-28,29-dioic acid, 3-hydroxy-, (3beta,20alpha)-SCHEMBL2168814
Cross References
Trusted external identifiers retained for this final record.
Cas
6488-64-8
Herb
HBIN043785
Tcmid
1975030569
Tcmsp
MOL010800
Sym Map
SMIT11791
Pub Chem
21594175
Tcmbank
TCMBANKIN036354
Etcm Ingredient
serratagenic acid
Itcmdb Generated
ITX-INGREDIENT-4C228FA6E352
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C30H46O5/c1-25(2)20-9-12-29(6)21(27(20,4)11-10-22(25)31)8-7-18-19-17-26(3,23(32)33)13-15-30(19,24(34)35)16-14-28(18,29)5/h7,19-22,31H,8-17H2,1-6H3,(H,32,33)(H,34,35)/t19-,20-,21+,22-,26+,27-,28+,29+,30-/m0/s1
Mol Wt
486.6930000000003
Cas Id
6488-64-8
Smiles
CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C(=O)O)C)C)C
Mol Log P
6.298300000000006
Version
v1,v2
In Ch Ikey
MCHKKYSPJGWAHQ-PGUYSIQDSA-N
Ob Score
14.3489459614.34894614.349
Suppress
0
Num Hdonors
3
Drug Likeness
0.398
Num Hacceptors
3
Isomeric Smiles
C[C@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)O
Molecule Weight
486.76
Canonical Smiles
CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C(=O)O)C)C)C
Herb Alias Names
Serratagenic acid6488-64-8(2R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylic acidOlean-12-ene-28,29-dioic acid, 3-hydroxy-, (3beta,20alpha)-SCHEMBL2168814
Molecular Weight
486.330
Molecular Weight
486.68
Molecular Formula
C30H46O5
Molecular Formula
C30H46O5
Molecular Formula
C30H46O5
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.976
Quantitative Estimate Of Drug Likeness（Qed）
0.398