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
- 4145
- Core Entity Id
- 7794
- Source Entity Count
- 1
- Preferred Name
- 3beta-hydroxy-stigmast-5,22-dien-7-one
- Name En
- Pubchem Id
- 90749346
- Smiles Canonical
- CCC(C=CC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)C)C)C(C)C
- Molecular Formula
- C29H46O2
- Molecular Weight
- 426.6850
- Inchikey
- UKMCCFHULJHJNS-ZIHMWMKCSA-N
- Inchi
- InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h8-9,17-20,22-25,27,30H,7,10-16H2,1-6H3/t19-,20-,22+,23-,24+,25+,27+,28+,29-/m1/s1
- Isomeric Smiles
- CC[C@H](C=C[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C
- Cas Id
- Ob Score
- Mol Logp
- 6.9798
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4810
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3beta-hydroxy-stigmast-5,22-dien-7-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3beta-hydroxy-stigmast-5,22-dien-7-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008265
Tcmid
42142
Pub Chem
90749346
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h8-9,17-20,22-25,27,30H,7,10-16H2,1-6H3/t19-,20-,22+,23-,24+,25+,27+,28+,29-/m1/s1
Mol Wt
426.6850000000002
Mol Log P
6.979800000000009
In Ch Ikey
UKMCCFHULJHJNS-ZIHMWMKCSA-N
Num Hdonors
1
Drug Likeness
0.481
Num Hacceptors
2
Isomeric Smiles
CC[C@H](C=C[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C
Canonical Smiles
CCC(C=CC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)C)C)C(C)C
Molecular Formula
C29H46O2
Num Rotatable Bonds
5