IngredientID 3840
3alpha-hydroxy-4,4,14alpha-trimethyl-delta2-5alpha-pregnen-20-one
C24H36O2
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3840
- Core Entity Id
- 7455
- Source Entity Count
- 1
- Preferred Name
- 3alpha-hydroxy-4,4,14alpha-trimethyl-delta2-5alpha-pregnen-20-one
- Name En
- Pubchem Id
- 5318376
- Smiles Canonical
- C1([H])=C(O[H])C(C([H])([H])[H])(C([H])([H])[H])C(=C([H])C([H])([H])[C@]2([H])[C@]3([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C(=O)C([H])([H])[H])C([H])([H])C4([H])[H])[C@]24C([H])([H] )[H])[C@]3(C([H])([H])[H])C1([H])[H]
- Molecular Formula
- C24H36O2
- Molecular Weight
- 356.5500
- Inchikey
- CDRZQEYAKWRWRP-WBZLMFMUSA-N
- Inchi
- InChI=1S/C24H36O2/c1-15(25)16-9-13-24(6)18-7-8-19-21(2,3)20(26)11-12-22(19,4)17(18)10-14-23(16,24)5/h8,11,16-18,26H,7,9-10,12-14H2,1-6H3/t16-,17?,18?,22-,23-,24?/m1/s1
- Isomeric Smiles
- CC(=O)[C@H]1CCC2([C@@]1(CCC3C2CC=C4[C@@]3(CC=C(C4(C)C)O)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 6.2324
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5650
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3alpha-Hydroxy-4,4,14alpha-trimethyl-DELTA2-5alpha-pregnen-20-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3alpha-Hydroxy-4,4,14alpha-trimethyl-DELTA2-5alpha-pregnen-20-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3alpha-hydroxy-4,4,14alpha-trimethyl-delta2-5alpha-pregnen-20-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3alpha-hydroxy-4,4,14alpha-trimethyl-delta2-5alpha-pregnen-20-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
阿里红
Role
TCM_name
Source
TCMBank
Preferred
No
Name
A LI HONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Fornes OfficinaIis Sporophore
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
阿里红A LI HONGFornes OfficinaIis Sporophore
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007944
Tcmid
31285
Pub Chem
5318376
Tcmbank
TCMBANKIN045551
Etcm Ingredient
3alpha-Hydroxy-4,4,14alpha-trimethyl-DELTA2-5alpha-pregnen-20-one
Itcmdb Generated
ITX-INGREDIENT-07DAB485713B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H36O2/c1-15(25)16-9-13-24(6)18-7-8-19-21(2,3)20(26)11-12-22(19,4)17(18)10-14-23(16,24)5/h8,11,16-18,26H,7,9-10,12-14H2,1-6H3/t16-,17?,18?,22-,23-,24?/m1/s1
Mol Wt
356.5500000000001
Smiles
C1([H])=C(O[H])C(C([H])([H])[H])(C([H])([H])[H])C(=C([H])C([H])([H])[C@]2([H])[C@]3([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C(=O)C([H])([H])[H])C([H])([H])C4([H])[H])[C@]24C([H])([H]
)[H])[C@]3(C([H])([H])[H])C1([H])[H]
Mol Log P
6.232400000000006
In Ch Ikey
CDRZQEYAKWRWRP-WBZLMFMUSA-N
Tcm Name
阿里红
Tcm Name2
A LI HONG
Mol2 Path
/TCM_database/2003_3d_all/4201.mol2
Reference
6
Num Hdonors
1
Tcm Name En
Fornes OfficinaIis Sporophore
Drug Likeness
0.565
Num Hacceptors
2
Isomeric Smiles
CC(=O)[C@H]1CCC2([C@@]1(CCC3C2CC=C4[C@@]3(CC=C(C4(C)C)O)C)C)C
Canonical Smiles
CC(=O)C1CCC2(C1(CCC3C2CC=C4C3(CC=C(C4(C)C)O)C)C)C
Molecular Weight
356.270
Molecular Formula
C24H36O2
Molecular Formula
C24H36O2
Molecular Formula
C24H36O2
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.117
Quantitative Estimate Of Drug Likeness（Qed）
0.561