Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 216
- Core Entity Id
- 2156
- Source Entity Count
- 1
- Preferred Name
- (22e,24s)-7alpha-hydroperoxystigmasta-5,22-dien-3beta-ol
- Name En
- Pubchem Id
- 15481896
- Smiles Canonical
- CCC(C=CC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)OO)C)C(C)C
- Molecular Formula
- C29H48O3
- Molecular Weight
- 444.7000
- Inchikey
- MOIWXUZVOAWCDV-KQASBSEXSA-N
- Inchi
- InChI=1S/C29H48O3/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)32-31/h8-9,17-20,22-27,30-31H,7,10-16H2,1-6H3/b9-8+/t19-,20-,22+,23-,24+,25+,26-,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]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)OO)C)C(C)C
- Cas Id
- Ob Score
- Mol Logp
- 7.2689
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2570
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(22e,24s)-7alpha-hydroperoxystigmasta-5,22-dien-3beta-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(22e,24s)-7alpha-hydroperoxystigmasta-5,22-dien-3beta-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003722
Npass
NPC248819
Tcmid
9735
Pub Chem
15481896
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H48O3/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)32-31/h8-9,17-20,22-27,30-31H,7,10-16H2,1-6H3/b9-8+/t19-,20-,22+,23-,24+,25+,26-,27+,28+,29-/m1/s1
Mol Wt
444.7000000000003
Mol Log P
7.268900000000009
In Ch Ikey
MOIWXUZVOAWCDV-KQASBSEXSA-N
Num Hdonors
2
Drug Likeness
0.257
Num Hacceptors
3
Isomeric Smiles
CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)OO)C)C(C)C
Canonical Smiles
CCC(C=CC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)OO)C)C(C)C
Molecular Formula
C29H48O3
Num Rotatable Bonds
6