Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 9Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10744
- Core Entity Id
- 15104
- Source Entity Count
- 1
- Preferred Name
- Androsta-1,4-diene-3,17-dione
- Name En
- Pubchem Id
- 13472
- Smiles Canonical
- CC12CCC3C(C1CCC2=O)CCC4=CC(=O)C=CC34C
- Molecular Formula
- C19H24O2
- Molecular Weight
- 284.3990
- Inchikey
- LUJVUUWNAPIQQI-QAGGRKNESA-N
- Inchi
- InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)C=C[C@]34C
- Cas Id
- Ob Score
- Mol Logp
- 3.8634
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6770
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Androsta-1,4-diene-3,17-dione
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Androsta-1,4-diene-3,17-dione
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
androsta-1,4-diene-3,17-dione
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,4-Androstadiene-3,17-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4-Androstadiene-3,17-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Dehydroandrostenedione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Dehydroandrostenedione
Role
alias
Source
HERB_v2
Preferred
No
Name
897-06-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
897-06-3
Role
alias
Source
HERB_v2
Preferred
No
Name
ANDROSTA-1,4-DIEN-3,17-DIONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
ANDROSTA-1,4-DIEN-3,17-DIONE
Role
alias
Source
HERB_v2
Preferred
No
Name
Androstadienedione
Role
alias
Source
itcmdb_public
Preferred
No
Name
Androstadienedione
Role
alias
Source
HERB_v2
Preferred
No
Name
Androstra-1,4-diene-3,17-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
Androstra-1,4-diene-3,17-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
Boldione
Role
alias
Source
itcmdb_public
Preferred
No
Name
Boldione
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:40799
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:40799
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 49080
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 49080
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,4-Androstadiene-3,17-dione1-Dehydroandrostenedione897-06-3ANDROSTA-1,4-DIEN-3,17-DIONEAndrostadienedioneAndrostra-1,4-diene-3,17-dioneBoldioneCHEBI:40799NSC 49080
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016032
Npass
NPC54123
Tcmid
33926
Pub Chem
13472
Tcmbank
TCMBANKIN019807
Drug Bank
DB07373
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
Mol Wt
284.399
Smiles
CC12CCC3C(C1CCC2=O)CCC4=CC(=O)C=CC34C
Mol Log P
3.863400000000003
In Ch Ikey
LUJVUUWNAPIQQI-QAGGRKNESA-N
Num Hdonors
0
Drug Likeness
0.677
Num Hacceptors
2
Isomeric Smiles
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)C=C[C@]34C
Canonical Smiles
CC12CCC3C(C1CCC2=O)CCC4=CC(=O)C=CC34C
Herb Alias Names
Boldione1,4-Androstadiene-3,17-dione897-06-3Androstadienedione1-DehydroandrostenedioneANDROSTA-1,4-DIEN-3,17-DIONENSC 49080CHEBI:40799Androstra-1,4-diene-3,17-dione
Molecular Weight
284.4 g/mol
Molecular Formula
C19H24O2
Molecular Formula
C19H24O2
Num Rotatable Bonds
0