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: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3937
- Core Entity Id
- 7563
- Source Entity Count
- 1
- Preferred Name
- 3beta,19alpha-dihydroxyurs-12-en-24,28-dioicacid
- Name En
- Pubchem Id
- 13857523
- Smiles Canonical
- CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1(C)O)C)C(=O)O
- Molecular Formula
- C30H46O6
- Molecular Weight
- 502.6920
- Inchikey
- UIEGOKVPCRANSU-NASGHRROSA-N
- Inchi
- InChI=1S/C30H46O6/c1-17-9-14-30(24(34)35)16-15-26(3)18(22(30)29(17,6)36)7-8-19-25(2)12-11-21(31)28(5,23(32)33)20(25)10-13-27(19,26)4/h7,17,19-22,31,36H,8-16H2,1-6H3,(H,32,33)(H,34,35)/t17-,19-,20-,21-,22-,25-,26-,27-,28-,29-,30+/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H]([C@]5(C)C(=O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 5.2691
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3830
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3beta,19alpha-dihydroxyurs-12-en-24,28-dioicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3beta,19alpha-dihydroxyurs-12-en-24,28-dioicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3R,4R,4aR,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,4R,4aR,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3alpha,19alpha-dihydroxyurs-12-en-24,28-dioic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3alpha,19alpha-dihydroxyurs-12-en-24,28-dioic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50253028
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50253028
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL492457
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL492457
Role
alias
Source
HERB_v2
Preferred
No
Name
DIOSPYRIC ACID B
Role
alias
Source
HERB_v2
Preferred
No
Name
DIOSPYRIC ACID B
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3R,4R,4aR,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid3alpha,19alpha-dihydroxyurs-12-en-24,28-dioic acidBDBM50253028CHEMBL492457DIOSPYRIC ACID B
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008044
Npass
NPC132824
Tcmid
6174
Pub Chem
13857523
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H46O6/c1-17-9-14-30(24(34)35)16-15-26(3)18(22(30)29(17,6)36)7-8-19-25(2)12-11-21(31)28(5,23(32)33)20(25)10-13-27(19,26)4/h7,17,19-22,31,36H,8-16H2,1-6H3,(H,32,33)(H,34,35)/t17-,19-,20-,21-,22-,25-,26-,27-,28-,29-,30+/m1/s1
Mol Wt
502.6920000000002
Mol Log P
5.269100000000005
In Ch Ikey
UIEGOKVPCRANSU-NASGHRROSA-N
Num Hdonors
4
Drug Likeness
0.383
Num Hacceptors
4
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H]([C@]5(C)C(=O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O
Canonical Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1(C)O)C)C(=O)O
Herb Alias Names
DIOSPYRIC ACID BCHEMBL492457BDBM502530283alpha,19alpha-dihydroxyurs-12-en-24,28-dioic acid(3R,4R,4aR,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
Molecular Formula
C30H46O6
Num Rotatable Bonds
2