Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 2Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10301
- Core Entity Id
- 14610
- Source Entity Count
- 1
- Preferred Name
- Alpha-cortolone
- Name En
- Pubchem Id
- 160499
- Smiles Canonical
- CC12CCC(CC1CCC3C2C(=O)CC4(C3CCC4(C(CO)O)O)C)O
- Molecular Formula
- C21H34O5
- Molecular Weight
- 366.4980
- Inchikey
- JXCOSKURGJMQSG-AZQJGLEESA-N
- Inchi
- InChI=1S/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,17-18,22-23,25-26H,3-11H2,1-2H3/t12-,13-,14+,15+,17+,18-,19+,20+,21+/m1/s1
- Isomeric Smiles
- C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4([C@H](CO)O)O)C)O
- Cas Id
- 516-42-7
- Ob Score
- Mol Logp
- 1.6533
- Num H Donors
- 4
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5960
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alpha-cortolone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alpha-cortolone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
alpha-cortolone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3R,5R,8S,9S,10S,13S,14S,17R)-17-[(1S)-1,2-dihydroxyethyl]-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,5R,8S,9S,10S,13S,14S,17R)-17-[(1S)-1,2-dihydroxyethyl]-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
.alpha.-Cortolone
Role
alias
Source
HERB_v2
Preferred
No
Name
.alpha.-Cortolone
Role
alias
Source
itcmdb_public
Preferred
No
Name
20.alpha.-Cortolone
Role
alias
Source
itcmdb_public
Preferred
No
Name
20alpha-Cortolone
Role
alias
Source
HERB_v2
Preferred
No
Name
3J9D9J550A
Role
alias
Source
itcmdb_public
Preferred
No
Name
3J9D9J550A
Role
alias
Source
HERB_v2
Preferred
No
Name
516-42-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
516-42-7
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3899
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3899
Role
alias
Source
HERB_v2
Preferred
No
Name
Cortolon
Role
alias
Source
HERB_v2
Preferred
No
Name
Cortolon
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cortolone
Role
alias
Source
HERB_v2
Preferred
No
Name
Cortolone
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3R,5R,8S,9S,10S,13S,14S,17R)-17-[(1S)-1,2-dihydroxyethyl]-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one.alpha.-Cortolone20.alpha.-Cortolone20alpha-Cortolone3J9D9J550A516-42-7CHEBI:3899CortolonCortolone
Cross References
Trusted external identifiers retained for this final record.
Cas
516-42-7
Herb
HBIN015465
Npass
NPC317066
Tcm Id
6938
Pub Chem
160499
Tcmbank
TCMBANKIN022615
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,17-18,22-23,25-26H,3-11H2,1-2H3/t12-,13-,14+,15+,17+,18-,19+,20+,21+/m1/s1
Mol Wt
366.498
Cas Id
516-42-7
Smiles
CC12CCC(CC1CCC3C2C(=O)CC4(C3CCC4(C(CO)O)O)C)O
Mol Log P
1.6533
In Ch Ikey
JXCOSKURGJMQSG-AZQJGLEESA-N
Num Hdonors
4
Drug Likeness
0.596
Num Hacceptors
5
Isomeric Smiles
C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4([C@H](CO)O)O)C)O
Canonical Smiles
CC12CCC(CC1CCC3C2C(=O)CC4(C3CCC4(C(CO)O)O)C)O
Herb Alias Names
CortoloneCortolon516-42-720alpha-Cortolone.alpha.-Cortolone20.alpha.-Cortolone(3R,5R,8S,9S,10S,13S,14S,17R)-17-[(1S)-1,2-dihydroxyethyl]-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-oneCHEBI:38993J9D9J550A
Molecular Weight
366.49
Molecular Formula
C21H34O5
Molecular Formula
C21H34O5
Num Rotatable Bonds
2