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: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 49077
- Core Entity Id
- 92088
- Source Entity Count
- 1
- Preferred Name
- 7-Oxo-Β-Sitosterol
- Name En
- Pubchem Id
- 160608
- Smiles Canonical
- CC[C@@H](CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C
- Molecular Formula
- C29H48O2
- Molecular Weight
- 428.7000
- Inchikey
- ICFXJOAKQGDRCT-ZIHMWMKCSA-N
- Inchi
- InChI=1S/C29H48O2/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/h17-20,22-25,27,30H,7-16H2,1-6H3/t19-,20-,22+,23-,24+,25+,27+,28+,29-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- 40.9270
- Mol Logp
- 7.0000
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 6
- Drug Likeness
- Polar Surface Area
- 37.0000
- Molecular Volume
- 339.0000
- Alogp
- 7.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7-Oxo-Β-Sitosterol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
7-Oxo-Β-Sitosterol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
7-oxo-β-sitosterol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7-oxositosterol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
7-oxositosterol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013306HBIN013429HBIN013443
Sym Map
SMIT21996
Tcmbank
TCMBANKIN030418TCMBANKIN060686
Etcm Ingredient
7-oxositosterol
Itcmdb Generated
ITX-INGREDIENT-16A84859A452ITX-INGREDIENT-65B4A7EC34EFITX-INGREDIENT-7B584B8F5850
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
7
Smiles
C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=C([H])C(=O)[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])
C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C4([H])[H])[C@@]34[H])C([H])([H])[C@@]1([H])O[H]CCC(CCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)C)C)C(C)C
37 Flag
37
C Count
29
N Count
0
O Count
2
P Count
0
S Count
0
Version
v2
Ob Score
40.927008
Suppress
0
Tcm Name
谷芽
Mol2 Path
/TCM_database/6.消食药(8-8)/谷芽/3D/7-oxositosterol.mol2
Tcm Name En
Oryza sativa
Level1 Name
6.消食药(8-8)
Num H Donors
1
Level1 Name En
digestant medicinal
Num H Acceptors
2
Molecular Weight
428.370
Molecular Volume
339
Molecular Weight
428.7 g/mol429
Molecular Formula
C29H48O2
Molecular Formula
C29H48O2
Num Rotatable Bonds
6
Molecular Polar Surface Area
37
Fda Maximum Daily Dose (Fdamdd)
0.498
Quantitative Estimate Of Drug Likeness（Qed）
0.485