Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33093
- Core Entity Id
- 39976
- Source Entity Count
- 1
- Preferred Name
- Sengesterone
- Name En
- Pubchem Id
- 122391733
- Smiles Canonical
- C=C1CCC2C(C3C1CCC3=C)OC(=O)C2C(CC(=O)N)C(=O)O
- Molecular Formula
- C18H23NO5
- Molecular Weight
- 333.3840
- Inchikey
- SQKOXBLFILSLRZ-DCTDLSKUSA-N
- Inchi
- InChI=1S/C18H23NO5/c1-8-3-6-11-15(12(17(21)22)7-13(19)20)18(23)24-16(11)14-9(2)4-5-10(8)14/h10-12,14-16H,1-7H2,(H2,19,20)(H,21,22)/t10-,11-,12+,14-,15+,16-/m0/s1
- Isomeric Smiles
- C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1CCC3=C)OC(=O)[C@H]2[C@@H](CC(=O)N)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.6528
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6010
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sengesterone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sengesterone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sengesterone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
sengesterone
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043720
Tcmid
25301
Pub Chem
122391733
Tcmbank
TCMBANKIN048078
Etcm Ingredient
Sengesterone
Itcmdb Generated
ITX-INGREDIENT-759BC79E6692
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H23NO5/c1-8-3-6-11-15(12(17(21)22)7-13(19)20)18(23)24-16(11)14-9(2)4-5-10(8)14/h10-12,14-16H,1-7H2,(H2,19,20)(H,21,22)/t10-,11-,12+,14-,15+,16-/m0/s1
Mol Wt
333.384
Smiles
C=C1CCC2C(C3C1CCC3=C)OC(=O)C2C(CC(=O)N)C(=O)O
Mol Log P
1.6528
In Ch Ikey
SQKOXBLFILSLRZ-DCTDLSKUSA-N
Mol2 Path
/TCM_database/2003_3d_all/7649.mol2
Reference
6
Num Hdonors
2
Drug Likeness
0.601
Num Hacceptors
4
Isomeric Smiles
C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1CCC3=C)OC(=O)[C@H]2[C@@H](CC(=O)N)C(=O)O
Canonical Smiles
C=C1CCC2C(C3C1CCC3=C)OC(=O)C2C(CC(=O)N)C(=O)O
Molecular Weight
536.300
Molecular Weight
333.4 g/mol
Molecular Formula
C29H44O9
Molecular Formula
C18H23NO5
Molecular Formula
C18H23NO5
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.957
Quantitative Estimate Of Drug Likeness（Qed）
0.228