Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 4Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 267
- Core Entity Id
- 2635
- Source Entity Count
- 1
- Preferred Name
- 22-stigmasten-3-one
- Name En
- Pubchem Id
- 91692436
- Smiles Canonical
- CCC(C=CC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C)C(C)C
- Molecular Formula
- C29H48O
- Molecular Weight
- 412.7020
- Inchikey
- RTLUSWHIKFIQFU-ZBWVUXHASA-N
- Inchi
- InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,19-22,24-27H,7,10-18H2,1-6H3/b9-8+/t20-,21+,22?,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]2CCC4[C@@]3(CCC(=O)C4)C)C)C(C)C
- Cas Id
- Ob Score
- 39.2536
- Mol Logp
- 8.0889
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4170
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
22-Stigmasten-3-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
22-Stigmasten-3-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
22-Stigmasten-3-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
22-Stigmasten-3-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
22-stigmasten-3-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
22-stigmasten-3-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(22E)-Stigmast-22-en-3-one #
Role
alias
Source
itcmdb_public
Preferred
No
Name
(22E)-Stigmast-22-en-3-one #
Role
alias
Source
HERB_v2
Preferred
No
Name
RTLUSWHIKFIQFU-ZBWVUXHASA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
RTLUSWHIKFIQFU-ZBWVUXHASA-N
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(22E)-Stigmast-22-en-3-one #RTLUSWHIKFIQFU-ZBWVUXHASA-N
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003783
Tcmsp
MOL009061
Sym Map
SMIT10244
Pub Chem
91692436
Tcmbank
TCMBANKIN004363
Etcm Ingredient
22-Stigmasten-3-one
Itcmdb Generated
ITX-INGREDIENT-143377C9E37E
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,19-22,24-27H,7,10-18H2,1-6H3/b9-8+/t20-,21+,22?,24+,25-,26+,27+,28+,29-/m1/s1
Mol Wt
412.7020000000002
Smiles
CCC(C=CC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C)C(C)C
Mol Log P
8.08890000000001
Version
v1,v2
In Ch Ikey
RTLUSWHIKFIQFU-ZBWVUXHASA-N
Ob Score
39.2536458639.25364639.254
Suppress
0
Num Hdonors
0
Drug Likeness
0.417
Num Hacceptors
1
Isomeric Smiles
CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CCC(=O)C4)C)C)C(C)C
Molecule Weight
412.77
Canonical Smiles
CCC(C=CC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C)C(C)C
Herb Alias Names
RTLUSWHIKFIQFU-ZBWVUXHASA-N(22E)-Stigmast-22-en-3-one #
Molecular Weight
412.370
Molecular Weight
412.7 g/mol
Molecular Formula
C29H48O
Molecular Formula
C29H48O
Molecular Formula
C29H48O
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.862
Quantitative Estimate Of Drug Likeness（Qed）
0.417