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
- 39779
- Core Entity Id
- 76462
- Source Entity Count
- 1
- Preferred Name
- 1-oxo-7alpha-hydroxysitosterol
- Name En
- Pubchem Id
- 101712318
- Smiles Canonical
- CCC(CCC(C)C1CCC2C1(CCC3C2C(C=C4C3(C(=O)CC(C4)O)C)O)C)C(C)C
- Molecular Formula
- C29H48O3
- Molecular Weight
- 444.7000
- Inchikey
- RUXQTPOFIWOKQP-SFBYTARZSA-N
- Inchi
- InChI=1S/C29H48O3/c1-7-19(17(2)3)9-8-18(4)22-10-11-23-27-24(12-13-28(22,23)5)29(6)20(15-25(27)31)14-21(30)16-26(29)32/h15,17-19,21-25,27,30-31H,7-14,16H2,1-6H3/t18-,19-,21-,22-,23+,24+,25-,27+,28-,29+/m1/s1
- Isomeric Smiles
- CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(C(=O)C[C@@H](C4)O)C)O)C)C(C)C
- Cas Id
- Ob Score
- Mol Logp
- 6.1746
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4810
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-oxo-7alpha-hydroxysitosterol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-oxo-7alpha-hydroxysitosterol
Role
preferred
Source
HERB_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002947
Npass
NPC270992
Tcmid
16345
Pub Chem
101712318
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H48O3/c1-7-19(17(2)3)9-8-18(4)22-10-11-23-27-24(12-13-28(22,23)5)29(6)20(15-25(27)31)14-21(30)16-26(29)32/h15,17-19,21-25,27,30-31H,7-14,16H2,1-6H3/t18-,19-,21-,22-,23+,24+,25-,27+,28-,29+/m1/s1
Mol Wt
444.7000000000003
Mol Log P
6.174600000000009
In Ch Ikey
RUXQTPOFIWOKQP-SFBYTARZSA-N
Num Hdonors
2
Drug Likeness
0.481
Num Hacceptors
3
Isomeric Smiles
CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(C(=O)C[C@@H](C4)O)C)O)C)C(C)C
Canonical Smiles
CCC(CCC(C)C1CCC2C1(CCC3C2C(C=C4C3(C(=O)CC(C4)O)C)O)C)C(C)C
Molecular Formula
C29H48O3
Num Rotatable Bonds
6