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: 8Ingredient: 1Target: 5Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25893
- Core Entity Id
- 31973
- Source Entity Count
- 1
- Preferred Name
- Mesembryanthemoidigenic acid
- Name En
- Pubchem Id
- 21594136
- Smiles Canonical
- CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC(CC5)(C)CO)C(=O)O)C)C)C
- Molecular Formula
- C30H48O4
- Molecular Weight
- 472.7100
- Inchikey
- CZWBKSDPBWNHGO-DPJNYECVSA-N
- Inchi
- InChI=1S/C30H48O4/c1-25(2)21-9-12-29(6)22(27(21,4)11-10-23(25)32)8-7-19-20-17-26(3,18-31)13-15-30(20,24(33)34)16-14-28(19,29)5/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21-,22+,23-,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)CO
- Cas Id
- Ob Score
- 11.4260
- Mol Logp
- 6.2060
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4180
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mesembryanthemoidigenic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Mesembryanthemoidigenic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mesembryanthemoidigenic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
mesembryanthemoidigenic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
mesembryanthemoidigenic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3beta)-3,29-dihydroxyolean-12-en-28-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3beta)-3,29-dihydroxyolean-12-en-28-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3beta,29-Dihydroxyolean-12-en-28-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3beta,29-Dihydroxyolean-12-en-28-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4871-87-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
4871-87-8
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1O54QP
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1O54QP
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:132373
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:132373
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90964107
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90964107
Role
alias
Source
itcmdb_public
Preferred
No
Name
Olean-12-en-28-oic acid, 3,29-dihydroxy-, (3beta,20alpha)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Olean-12-en-28-oic acid, 3,29-dihydroxy-, (3beta,20alpha)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL26941085
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL26941085
Role
alias
Source
HERB_v2
Preferred
No
Name
mesembryanthemoidigenicacid
Role
alias
Source
TCMBank
Preferred
No
Name
Queretaroic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
queretaroic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3beta,30-Dihydroxyolean-12-en-28-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
511-82-0
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:168366
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID801316769
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPR0106150036
Role
alias
Source
HERB_v2
Preferred
No
Name
Queretaroate
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL15532615
Role
alias
Source
HERB_v2
Preferred
No
Name
queretaroicacid
Role
alias
Source
TCMBank
Preferred
No
Name
3,29-dihydroxy-12-oleanen-28-oic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(2R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid(3beta)-3,29-dihydroxyolean-12-en-28-oic acid3beta,29-Dihydroxyolean-12-en-28-oic acid4871-87-8AC1O54QPCHEBI:132373DTXSID90964107Olean-12-en-28-oic acid, 3,29-dihydroxy-, (3beta,20alpha)-SCHEMBL26941085mesembryanthemoidigenicacidQueretaroic acid(2S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid3beta,30-Dihydroxyolean-12-en-28-oic acid511-82-0CHEBI:168366DTXSID801316769LMPR0106150036QueretaroateSCHEMBL15532615queretaroicacid3,29-dihydroxy-12-oleanen-28-oic acid
Cross References
Trusted external identifiers retained for this final record.
Cas
4871-87-8
Herb
HBIN034782HBIN041734HBIN007032
Npass
NPC78479
Tcmid
13792315151840031892
Tcmsp
MOL010809
Sym Map
SMIT00889
Tcm Id
8396
Pub Chem
2159413612314864
Tcmbank
TCMBANKIN026571TCMBANKIN035672TCMBANKIN013548
Etcm Ingredient
mesembryanthemoidigenic acidQueretaroic acid
Itcmdb Generated
ITX-INGREDIENT-C6D6713B5D38ITX-INGREDIENT-45ABAE9B806C
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C30H48O4/c1-25(2)21-9-12-29(6)22(27(21,4)11-10-23(25)32)8-7-19-20-17-26(3,18-31)13-15-30(20,24(33)34)16-14-28(19,29)5/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21-,22+,23-,26+,27-,28+,29+,30-/m0/s1
Mol Wt
472.7100000000003
Smiles
CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC(CC5)(C)CO)C(=O)O)C)C)C
Mol Log P
6.206000000000008
Version
v1,v2
In Ch Ikey
CZWBKSDPBWNHGO-DPJNYECVSA-N
Ob Score
11.42611.42615211.42615208
Suppress
0
Num Hdonors
3
Drug Likeness
0.418
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)CO
Molecule Weight
472.78
Canonical Smiles
CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC(CC5)(C)CO)C(=O)O)C)C)C
Herb Alias Names
4871-87-83beta,29-Dihydroxyolean-12-en-28-oic acidCHEBI:132373Olean-12-en-28-oic acid, 3,29-dihydroxy-, (3beta,20alpha)-(2R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid(3beta)-3,29-dihydroxyolean-12-en-28-oic acidAC1O54QPSCHEMBL26941085DTXSID90964107
Molecular Weight
472.360
Molecular Weight
472.7 g/mol
Molecule Formula
C30H48O4
Molecular Formula
C30H48O4
Molecular Formula
C30H48O4
Molecular Formula
C30H48O4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.975
Quantitative Estimate Of Drug Likeness（Qed）
0.418