Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8073
- Core Entity Id
- 12145
- Source Entity Count
- 1
- Preferred Name
- 7,25-stigmastadienol
- Name En
- Pubchem Id
- 67584218
- Smiles Canonical
- CC(CCC(CCO)C(=C)C)C1CCC2C1(CCC3C2=CCC4C3(CCCC4)C)C
- Molecular Formula
- C29H48O
- Molecular Weight
- 412.7020
- Inchikey
- RHAWAWPONXGGKK-KCOGEAQUSA-N
- Inchi
- InChI=1S/C29H48O/c1-20(2)22(16-19-30)10-9-21(3)25-13-14-26-24-12-11-23-8-6-7-17-28(23,4)27(24)15-18-29(25,26)5/h12,21-23,25-27,30H,1,6-11,13-19H2,2-5H3/t21-,22+,23?,25-,26+,27+,28+,29-/m1/s1
- Isomeric Smiles
- C[C@H](CC[C@@H](CCO)C(=C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CCC4[C@@]3(CCCC4)C)C
- Cas Id
- Ob Score
- Mol Logp
- 7.9465
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.4210
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7,25-Stigmastadienol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7,25-Stigmastadienol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
7,25-stigmastadienol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7,25-stigmastadienol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7,25-stigmastadienol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
SCHEMBL8432029
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL8432029
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
SCHEMBL8432029
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012889
Tcmid
20329
Sym Map
SMIT21936
Pub Chem
67584218
Tcmbank
TCMBANKIN009285
Etcm Ingredient
7,25-Stigmastadienol
Itcmdb Generated
ITX-INGREDIENT-C0FEE6821FBFITX-INGREDIENT-C92BA3023231
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C29H48O/c1-20(2)22(16-19-30)10-9-21(3)25-13-14-26-24-12-11-23-8-6-7-17-28(23,4)27(24)15-18-29(25,26)5/h12,21-23,25-27,30H,1,6-11,13-19H2,2-5H3/t21-,22+,23?,25-,26+,27+,28+,29-/m1/s1
Mol Wt
412.7020000000002
Smiles
CC(CCC(CCO)C(=C)C)C1CCC2C1(CCC3C2=CCC4C3(CCCC4)C)C
Mol Log P
7.946500000000009
Version
v2
In Ch Ikey
RHAWAWPONXGGKK-KCOGEAQUSA-N
Suppress
0
Num Hdonors
1
Drug Likeness
0.421
Num Hacceptors
1
Isomeric Smiles
C[C@H](CC[C@@H](CCO)C(=C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CCC4[C@@]3(CCCC4)C)C
Canonical Smiles
CC(CCC(CCO)C(=C)C)C1CCC2C1(CCC3C2=CCC4C3(CCCC4)C)C
Herb Alias Names
SCHEMBL8432029
Molecular Weight
412.370
Molecular Weight
412.7 g/mol
Molecular Formula
C29H48O
Molecular Formula
C29H48O
Molecular Formula
C29H48O
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.830
Quantitative Estimate Of Drug Likeness（Qed）
0.439