ITCMDBv1
IngredientID 278

Poststerone

C21H30O5

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Herb: 3Ingredient: 1Target: 4Links: 7
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
278
Core Entity Id
2722
Source Entity Count
1
Preferred Name
Poststerone
Name En
Pubchem Id
441835
Smiles Canonical
CC(=O)C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O
Molecular Formula
C21H30O5
Molecular Weight
362.4660
Inchikey
VNLQNGYIXVTQRR-NQPIQAHSSA-N
Inchi
InChI=1S/C21H30O5/c1-11(22)12-5-7-21(26)14-8-16(23)15-9-17(24)18(25)10-19(15,2)13(14)4-6-20(12,21)3/h8,12-13,15,17-18,24-26H,4-7,9-10H2,1-3H3/t12-,13+,15+,17-,18+,19-,20-,21-/m1/s1
Isomeric Smiles
CC(=O)[C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O
Cas Id
10162-99-9
Ob Score
10.6126
Mol Logp
1.7800
Num H Donors
3
Num H Acceptors
5
Num Rotatable Bonds
1
Drug Likeness
0.6610
Polar Surface Area
94.8000
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
2,3,14-trihydroxypregn-7-ene-6,20-dione,9ci; (2beta,3beta,5beta)-form
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,3,14-trihydroxypregn-7-ene-6,20-dione,9ci; (2beta,3beta,5beta)-form
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Poststerone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Poststerone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Poststerone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Poststerone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Poststerone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2S,3R,5R,9R,10R,13R,14S,17S)-17-acetyl-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3R,5R,9R,10R,13R,14S,17S)-17-acetyl-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,5R,9R,10R,13R,14S,17S)-17-acetyl-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,5R,9R,10R,13R,14S,17S)-17-ethanoyl-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
10162-99-9
Role
alias
Source
HERB_v2
Preferred
No
Name
10162-99-9
Role
alias
Source
TCMBank
Preferred
No
Name
10162-99-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
2beta,3beta,14-trihydroxy-5beta-pregn-7-ene-6,20-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2beta,3beta,14-trihydroxy-5beta-pregn-7-ene-6,20-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
C08837
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:27709
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:27709
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50906402
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50906402
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N10040
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N10040
Role
alias
Source
HERB_v2
Preferred
No
Name
LMST02030165
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMST02030165
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL13649196
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL13649196
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC04081397
Role
alias
Source
TCMBank
Preferred
No
Name
poststerone
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2,3,14-trihydroxypregn-7-ene-6,20-dione,9ci; (2beta,3beta,5beta)-form(2S,3R,5R,9R,10R,13R,14S,17S)-17-acetyl-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one(2S,3R,5R,9R,10R,13R,14S,17S)-17-ethanoyl-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one10162-99-92beta,3beta,14-trihydroxy-5beta-pregn-7-ene-6,20-dioneC08837CHEBI:27709DTXSID50906402HY-N10040LMST02030165SCHEMBL13649196ZINC04081397

Cross References

Trusted external identifiers retained for this final record.

Cas
10162-99-9
Herb
HBIN003795HBIN040608
Tcmid
17727
Tcmsp
MOL012295
Sym Map
SMIT13068
Tcm Id
9025
Pub Chem
441835
Tcmbank
TCMBANKIN029659
Etcm Ingredient
Poststerone
Itcmdb Generated
ITX-INGREDIENT-078802243C6F

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C21H30O5/c1-11(22)12-5-7-21(26)14-8-16(23)15-9-17(24)18(25)10-19(15,2)13(14)4-6-20(12,21)3/h8,12-13,15,17-18,24-26H,4-7,9-10H2,1-3H3/t12-,13+,15+,17-,18+,19-,20-,21-/m1/s1
Mol Wt
362.4660000000001
Cas Id
10162-99-9
Smiles
CC(=O)C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O
Mol Log P
1.78
Version
v1,v2
In Ch Ikey
VNLQNGYIXVTQRR-NQPIQAHSSA-N
Ob Score
10.61255610.6125561210.613
Suppress
0
Num Hdonors
3
Drug Likeness
0.661
Num Hacceptors
5
Isomeric Smiles
CC(=O)[C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O
Molecule Weight
362.51
Canonical Smiles
CC(=O)C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O
Molecular Weight
362.210
Molecular Weight
362.46
Molecular Formula
C21H30O5
Molecular Formula
C21H30O5
Molecular Formula
C21H30O5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.710
Quantitative Estimate Of Drug Likeness（Qed）
0.620