ITCMDBv1
IngredientID 16735

Deoxycorticosterone

C21H30O3

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Herb: 6Ingredient: 1Target: 12Links: 18
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
16735
Core Entity Id
21771
Source Entity Count
1
Preferred Name
Deoxycorticosterone
Name En
Pubchem Id
6166
Smiles Canonical
CC12CCC3C(C1CCC2C(=O)CO)CCC4=CC(=O)CCC34C
Molecular Formula
C21H30O3
Molecular Weight
330.4680
Inchikey
ZESRJSPZRDMNHY-YFWFAHHUSA-N
Inchi
InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1
Isomeric Smiles
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CO)CCC4=CC(=O)CC[C@]34C
Cas Id
Ob Score
Mol Logp
3.6959
Num H Donors
1
Num H Acceptors
3
Num Rotatable Bonds
2
Drug Likeness
0.8400
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Deoxycorticosterone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Deoxycorticosterone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Deoxycorticosterone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
deoxycorticosterone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(10R,13S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
11-Deoxycorticosterone
Role
alias
Source
itcmdb_public
Preferred
No
Name
11-Deoxycorticosterone
Role
alias
Source
HERB_v2
Preferred
No
Name
11-Desoxycorticosterone
Role
alias
Source
HERB_v2
Preferred
No
Name
11-Desoxycorticosterone
Role
alias
Source
itcmdb_public
Preferred
No
Name
21-Hydroxyprogesterone
Role
alias
Source
HERB_v2
Preferred
No
Name
21-Hydroxyprogesterone
Role
alias
Source
itcmdb_public
Preferred
No
Name
64-85-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
64-85-7
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NSUE3
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015915651
Role
alias
Source
TCMBank
Preferred
No
Name
Cortexone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cortexone
Role
alias
Source
HERB_v2
Preferred
No
Name
Deoxycortone
Role
alias
Source
HERB_v2
Preferred
No
Name
Deoxycortone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Desoxycortone
Role
alias
Source
HERB_v2
Preferred
No
Name
Desoxycortone
Role
alias
Source
itcmdb_public
Preferred
No
Name
I14-53273
Role
alias
Source
TCMBank
Preferred
No
Name
Reichstein's substance Q
Role
alias
Source
itcmdb_public
Preferred
No
Name
Reichstein's substance Q
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL15763287
Role
alias
Source
TCMBank
Preferred
No
Name
desoxycorticosterone
Role
alias
Source
HERB_v2
Preferred
No
Name
desoxycorticosterone
Role
alias
Source
itcmdb_public
Preferred
No
Name
紫河车;牛肾
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZI HE CHE;NIU SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ox Kidney
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Zinc01280365
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
ZINC01280365
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(8S,9S,10R,13S,14R,17S)-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
(8S,9S,10R,13S,14R,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
(8S,9S,10R,13S,14R,17S)-17-(2-hydroxyethanoyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
(8S,9S,10R,13S,14R,17S)-17-glycoloyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(10R,13S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one11-Deoxycorticosterone11-Desoxycorticosterone21-Hydroxyprogesterone64-85-7AC1NSUE3AKOS015915651CortexoneDeoxycortoneDesoxycortoneI14-53273Reichstein's substance QSCHEMBL15763287desoxycorticosterone紫河车;牛肾ZI HE CHE;NIU SHENOx KidneyZinc01280365(8S,9S,10R,13S,14R,17S)-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one(8S,9S,10R,13S,14R,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one(8S,9S,10R,13S,14R,17S)-17-(2-hydroxyethanoyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one(8S,9S,10R,13S,14R,17S)-17-glycoloyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

Cross References

Trusted external identifiers retained for this final record.

Cas
64-85-7
Hit
C0010
Herb
HBIN023358HBIN048931
Npass
NPC237712
Tcmid
5162
Tcmsp
MOL008846
Sym Map
SMIT14993SMIT10065
Pub Chem
61661403454
Tcmbank
TCMBANKIN012217TCMBANKIN055669TCMBANKIN036682
Itcmdb Generated
ITX-INGREDIENT-0906D9B47C3F

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1
Mol Wt
330.4680000000001
Smiles
CC12CCC3C(C1CCC2C(=O)CO)CCC4=CC(=O)CCC34C
Mol Log P
3.695900000000003
Version
v1,v2
In Ch Ikey
ZESRJSPZRDMNHY-YFWFAHHUSA-N
Suppress
0
Tcm Name
紫河车;牛肾
Tcm Name2
ZI HE CHE;NIU SHEN
Mol2 Path
/TCM_database/2003_3d_all/2165.mol2
Reference
6
Num Hdonors
1
Tcm Name En
Ox Kidney
Drug Likeness
0.84
Num Hacceptors
3
Isomeric Smiles
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CO)CCC4=CC(=O)CC[C@]34C
Molecule Weight
330.51
Canonical Smiles
CC12CCC3C(C1CCC2C(=O)CO)CCC4=CC(=O)CCC34C
Herb Alias Names
Desoxycortone11-Deoxycorticosteronedesoxycorticosterone21-Hydroxyprogesterone64-85-7CortexoneDeoxycortone11-DesoxycorticosteroneReichstein's substance Q
Molecular Weight
330.5 g/mol
Molecule Formula
C21H30O3
Molecular Formula
C21H30O3
Molecular Formula
C21H30O3
Num Rotatable Bonds
2