Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33304
- Core Entity Id
- 40211
- Source Entity Count
- 1
- Preferred Name
- Sibiriquinone a
- Name En
- Pubchem Id
- 10039317
- Smiles Canonical
- CC(C)C1=CC(=O)C2=C(C1=O)C=CC3=C2C=CCC3(C)C
- Molecular Formula
- C19H20O2
- Molecular Weight
- 280.3670
- Inchikey
- QLYRTJYMSVNUFC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H20O2/c1-11(2)14-10-16(20)17-12-6-5-9-19(3,4)15(12)8-7-13(17)18(14)21/h5-8,10-11H,9H2,1-4H3
- Isomeric Smiles
- CC(C)C1=CC(=O)C2=C(C1=O)C=CC3=C2C=CCC3(C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.3425
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7660
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sibiriquinone A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sibiriquinone a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sibiriquinone a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
sibiriquinone a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,4-Phenanthrenedione, 7,8-dihydro-8,8-dimethyl-2-(1-methylethyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4-Phenanthrenedione, 7,8-dihydro-8,8-dimethyl-2-(1-methylethyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
723300-08-1
Role
alias
Source
HERB_v2
Preferred
No
Name
723300-08-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50476411
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50476411
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL388964
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL388964
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-1048369
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-1048369
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40434623
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40434623
Role
alias
Source
HERB_v2
Preferred
No
Name
G89192
Role
alias
Source
HERB_v2
Preferred
No
Name
G89192
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N12739
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N12739
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,4-Phenanthrenedione, 7,8-dihydro-8,8-dimethyl-2-(1-methylethyl)-723300-08-1BDBM50476411CHEMBL388964CS-1048369DTXSID40434623G89192HY-N12739
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043980
Npass
NPC75724
Tcmid
19854
Pub Chem
10039317
Tcmbank
TCMBANKIN049437
Etcm Ingredient
Sibiriquinone A
Itcmdb Generated
ITX-INGREDIENT-9DCBC171B401
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H20O2/c1-11(2)14-10-16(20)17-12-6-5-9-19(3,4)15(12)8-7-13(17)18(14)21/h5-8,10-11H,9H2,1-4H3
Mol Wt
280.367
Smiles
CC(C)C1=CC(=O)C2=C(C1=O)C=CC3=C2C=CCC3(C)C
Mol Log P
4.342500000000005
In Ch Ikey
QLYRTJYMSVNUFC-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/19869.mol2
Reference
4260
Num Hdonors
0
Drug Likeness
0.766
Num Hacceptors
2
Isomeric Smiles
CC(C)C1=CC(=O)C2=C(C1=O)C=CC3=C2C=CCC3(C)C
Canonical Smiles
CC(C)C1=CC(=O)C2=C(C1=O)C=CC3=C2C=CCC3(C)C
Herb Alias Names
723300-08-11,4-Phenanthrenedione, 7,8-dihydro-8,8-dimethyl-2-(1-methylethyl)-CHEMBL388964DTXSID40434623BDBM50476411HY-N12739CS-1048369G89192
Molecular Weight
280.150
Molecular Weight
280.4 g/mol
Molecular Formula
C19H20O2
Molecular Formula
C19H20O2
Molecular Formula
C19H20O2
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.912
Quantitative Estimate Of Drug Likeness（Qed）
0.723