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
- 4012
- Core Entity Id
- 7647
- Source Entity Count
- 1
- Preferred Name
- 3beta,9alpha-dihydroxylanost-24-en-26-ol
- Name En
- Pubchem Id
- 12149918
- Smiles Canonical
- CC(CCC=C(C)C=O)C1CCC2(C1(CCC3(C2CCC4C3(CCC(C4(C)C)O)C)O)C)C
- Molecular Formula
- C30H50O3
- Molecular Weight
- 458.7270
- Inchikey
- KICRJBQYQISQJK-PKNYFFNPSA-N
- Inchi
- InChI=1S/C30H50O3/c1-20(19-31)9-8-10-21(2)22-13-15-28(6)24-12-11-23-26(3,4)25(32)14-16-29(23,7)30(24,33)18-17-27(22,28)5/h9,19,21-25,32-33H,8,10-18H2,1-7H3/b20-9+/t21-,22-,23+,24+,25+,27-,28+,29+,30-/m1/s1
- Isomeric Smiles
- C[C@H](CC/C=C(\C)/C=O)[C@H]1CC[C@@]2([C@@]1(CC[C@]3([C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 6.7088
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3550
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3beta,9alpha-dihydroxylanost-24-en-26-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3beta,9alpha-dihydroxylanost-24-en-26-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008121
Tcmid
5946
Pub Chem
12149918
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H50O3/c1-20(19-31)9-8-10-21(2)22-13-15-28(6)24-12-11-23-26(3,4)25(32)14-16-29(23,7)30(24,33)18-17-27(22,28)5/h9,19,21-25,32-33H,8,10-18H2,1-7H3/b20-9+/t21-,22-,23+,24+,25+,27-,28+,29+,30-/m1/s1
Mol Wt
458.7270000000003
Mol Log P
6.70880000000001
In Ch Ikey
KICRJBQYQISQJK-PKNYFFNPSA-N
Num Hdonors
2
Drug Likeness
0.355
Num Hacceptors
3
Isomeric Smiles
C[C@H](CC/C=C(\C)/C=O)[C@H]1CC[C@@]2([C@@]1(CC[C@]3([C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C
Canonical Smiles
CC(CCC=C(C)C=O)C1CCC2(C1(CCC3(C2CCC4C3(CCC(C4(C)C)O)C)O)C)C
Molecular Formula
C30H50O3
Num Rotatable Bonds
5