Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1114
- Core Entity Id
- 4431
- Source Entity Count
- 1
- Preferred Name
- (25r)-3alpha-hydroxy-23-oxo-9,16-lanostadien-26-oic-acid
- Name En
- Pubchem Id
- 12149917
- Smiles Canonical
- CC(CC(=O)CC(C)C(=O)O)C1=CCC2(C1(CC=C3C2CCC4C3(CCC(C4(C)C)O)C)C)C
- Molecular Formula
- C30H46O4
- Molecular Weight
- 470.6940
- Inchikey
- MSMIBGMKDUWCSX-CSFGUCJGSA-N
- Inchi
- InChI=1S/C30H46O4/c1-18(16-20(31)17-19(2)26(33)34)21-10-14-30(7)23-8-9-24-27(3,4)25(32)12-13-28(24,5)22(23)11-15-29(21,30)6/h10-11,18-19,23-25,32H,8-9,12-17H2,1-7H3,(H,33,34)/t18-,19+,23-,24+,25-,28-,29-,30+/m1/s1
- Isomeric Smiles
- C[C@H](CC(=O)C[C@H](C)C(=O)O)C1=CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 6.5787
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4300
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(25r)-3alpha-hydroxy-23-oxo-9,16-lanostadien-26-oic-acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(25r)-3alpha-hydroxy-23-oxo-9,16-lanostadien-26-oic-acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEMBL486615
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL486615
Role
alias
Source
itcmdb_public
Preferred
No
Name
(25r)-3beta-hydroxy-23-oxo-9,16-lanostadien-26-oicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
CHEMBL486615(25r)-3beta-hydroxy-23-oxo-9,16-lanostadien-26-oicacid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004730HBIN004732
Npass
NPC86266
Tcmid
1057010571
Pub Chem
12149917102242810
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H46O4/c1-18(16-20(31)17-19(2)26(33)34)21-10-14-30(7)23-8-9-24-27(3,4)25(32)12-13-28(24,5)22(23)11-15-29(21,30)6/h10-11,18-19,23-25,32H,8-9,12-17H2,1-7H3,(H,33,34)/t18-,19+,23-,24+,25-,28-,29-,30+/m1/s1
Mol Wt
470.6940000000004
Mol Log P
6.578700000000008
In Ch Ikey
MSMIBGMKDUWCSX-CSFGUCJGSA-N
Num Hdonors
2
Drug Likeness
0.43
Num Hacceptors
3
Isomeric Smiles
C[C@H](CC(=O)C[C@H](C)C(=O)O)C1=CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)C
Canonical Smiles
CC(CC(=O)CC(C)C(=O)O)C1=CCC2(C1(CC=C3C2CCC4C3(CCC(C4(C)C)O)C)C)C
Herb Alias Names
CHEMBL486615
Molecular Formula
C30H46O4
Num Rotatable Bonds
6