Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37663
- Core Entity Id
- 57602
- Source Entity Count
- 1
- Preferred Name
- 11alpha-hydroxy 18,20-oxido-3-oxo-pregna-1,4,17(20)-triene
- Name En
- Pubchem Id
- 12044303
- Smiles Canonical
- CC1=C2CCC3C2(CC(C4C3CCC5=CC(=O)C=CC45C)O)CO1
- Molecular Formula
- C21H26O3
- Molecular Weight
- 326.4360
- Inchikey
- XLAVTOFVUQJANS-JFIKLWAKSA-N
- Inchi
- InChI=1S/C21H26O3/c1-12-16-5-6-17-15-4-3-13-9-14(22)7-8-20(13,2)19(15)18(23)10-21(16,17)11-24-12/h7-9,15,17-19,23H,3-6,10-11H2,1-2H3/t15-,17-,18+,19+,20-,21-/m0/s1
- Isomeric Smiles
- CC1=C2CC[C@@H]3[C@@]2(C[C@H]([C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)O)CO1
- Cas Id
- Ob Score
- Mol Logp
- 3.5494
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.7400
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
11alpha-hydroxy 18,20-oxido-3-oxo-pregna-1,4,17(20)-triene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
11alpha-hydroxy 18,20-oxido-3-oxo-pregna-1,4,17(20)-triene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1S,2S,9R,11R,12S,13R)-11-hydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-5,14,17-trien-16-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2S,9R,11R,12S,13R)-11-hydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-5,14,17-trien-16-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
11 alpha-Hydroxy-18,20-oxido-3-oxo-pregna-1,4,17(20)-triene
Role
alias
Source
itcmdb_public
Preferred
No
Name
11 alpha-Hydroxy-18,20-oxido-3-oxo-pregna-1,4,17(20)-triene
Role
alias
Source
HERB_v2
Preferred
No
Name
Pubadysone
Role
alias
Source
HERB_v2
Preferred
No
Name
Pubadysone
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,2S,9R,11R,12S,13R)-11-hydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-5,14,17-trien-16-one11 alpha-Hydroxy-18,20-oxido-3-oxo-pregna-1,4,17(20)-trienePubadysone
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000347
Tcmid
10556
Pub Chem
12044303
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H26O3/c1-12-16-5-6-17-15-4-3-13-9-14(22)7-8-20(13,2)19(15)18(23)10-21(16,17)11-24-12/h7-9,15,17-19,23H,3-6,10-11H2,1-2H3/t15-,17-,18+,19+,20-,21-/m0/s1
Mol Wt
326.4360000000001
Mol Log P
3.549400000000003
In Ch Ikey
XLAVTOFVUQJANS-JFIKLWAKSA-N
Num Hdonors
1
Drug Likeness
0.74
Num Hacceptors
3
Isomeric Smiles
CC1=C2CC[C@@H]3[C@@]2(C[C@H]([C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)O)CO1
Canonical Smiles
CC1=C2CCC3C2(CC(C4C3CCC5=CC(=O)C=CC45C)O)CO1
Herb Alias Names
Pubadysone(1S,2S,9R,11R,12S,13R)-11-hydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-5,14,17-trien-16-one(1S,2S,9R,11R,12S,13R)-11-hydroxy-6,13-dimethyl-7-oxapentacyclo(10.8.0.02,9.05,9.013,18)icosa-5,14,17-trien-16-one11 alpha-Hydroxy-18,20-oxido-3-oxo-pregna-1,4,17(20)-triene
Molecular Formula
C21H26O3
Num Rotatable Bonds
0