ITCMDBv1
IngredientID 10158

Alnigenic acid

C30H48O4

Back to Browse

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: 3Ingredient: 1Links: 3
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
10158
Core Entity Id
14453
Source Entity Count
1
Preferred Name
Alnigenic acid
Name En
Pubchem Id
101596822
Smiles Canonical
CC1(CCC2(C(CC3(C(=C2C1)CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)O)C(=O)O)C
Molecular Formula
C30H48O4
Molecular Weight
472.7100
Inchikey
NOHMTCLUYAVQEY-MUOPKLAXSA-N
Inchi
InChI=1S/C30H48O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h20-23,31-32H,8-17H2,1-7H3,(H,33,34)/t20-,21+,22-,23+,27-,28+,29+,30+/m0/s1
Isomeric Smiles
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CCC4=C5CC(CC[C@@]5([C@@H](C[C@]43C)O)C(=O)O)(C)C)C)(C)C)O
Cas Id
Ob Score
Mol Logp
6.3485
Num H Donors
3
Num H Acceptors
3
Num Rotatable Bonds
1
Drug Likeness
0.3890
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Alnigenic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alnigenic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
alnigenic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3I(2),16I+/-)-3,16-Dihydroxyolean-13(18)-en-28-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(3I(2),16I+/-)-3,16-Dihydroxyolean-13(18)-en-28-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3beta,16alpha)-3,16-Dihydroxyolean-13(18)-en-28-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3beta,16alpha)-3,16-Dihydroxyolean-13(18)-en-28-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aR,5R,6aR,6aS,6bR,8aR,10S,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-4a-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4aR,5R,6aR,6aS,6bR,8aR,10S,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-4a-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
664-40-4
Role
alias
Source
HERB_v2
Preferred
No
Name
664-40-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
7WW4T69ZJT
Role
alias
Source
itcmdb_public
Preferred
No
Name
7WW4T69ZJT
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID901228515
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID901228515
Role
alias
Source
HERB_v2
Preferred
No
Name
Olean-13(18)-en-28-oic acid, 3,16-dihydroxy-, (3beta,16alpha)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Olean-13(18)-en-28-oic acid, 3,16-dihydroxy-, (3beta,16alpha)-
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(3I(2),16I+/-)-3,16-Dihydroxyolean-13(18)-en-28-oic acid(3beta,16alpha)-3,16-Dihydroxyolean-13(18)-en-28-oic acid(4aR,5R,6aR,6aS,6bR,8aR,10S,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-4a-carboxylic acid664-40-47WW4T69ZJTDTXSID901228515Olean-13(18)-en-28-oic acid, 3,16-dihydroxy-, (3beta,16alpha)-

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN015269
Npass
NPC154009
Tcmid
23502
Pub Chem
101596822
Tcmbank
TCMBANKIN019364

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C30H48O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h20-23,31-32H,8-17H2,1-7H3,(H,33,34)/t20-,21+,22-,23+,27-,28+,29+,30+/m0/s1
Mol Wt
472.7100000000002
Smiles
CC1(CCC2(C(CC3(C(=C2C1)CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)O)C(=O)O)C
Mol Log P
6.348500000000008
In Ch Ikey
NOHMTCLUYAVQEY-MUOPKLAXSA-N
Num Hdonors
3
Drug Likeness
0.389
Num Hacceptors
3
Isomeric Smiles
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CCC4=C5CC(CC[C@@]5([C@@H](C[C@]43C)O)C(=O)O)(C)C)C)(C)C)O
Canonical Smiles
CC1(CCC2(C(CC3(C(=C2C1)CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)O)C(=O)O)C
Herb Alias Names
664-40-47WW4T69ZJTDTXSID901228515(3beta,16alpha)-3,16-Dihydroxyolean-13(18)-en-28-oic acid(3I(2),16I+/-)-3,16-Dihydroxyolean-13(18)-en-28-oic acidOlean-13(18)-en-28-oic acid, 3,16-dihydroxy-, (3beta,16alpha)-(4aR,5R,6aR,6aS,6bR,8aR,10S,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-4a-carboxylic acid
Molecular Formula
C30H48O4
Molecular Formula
C30H48O4
Num Rotatable Bonds
1