Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 880
- Core Entity Id
- 4173
- Source Entity Count
- 1
- Preferred Name
- 2-(4-methylpent-3-enyl)anthraquinone
- Name En
- Pubchem Id
- 317256
- Smiles Canonical
- CC(=CCCC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)C
- Molecular Formula
- C20H18O2
- Molecular Weight
- 290.3620
- Inchikey
- NQVBCGTZRWHVSY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H18O2/c1-13(2)6-5-7-14-10-11-17-18(12-14)20(22)16-9-4-3-8-15(16)19(17)21/h3-4,6,8-12H,5,7H2,1-2H3
- Isomeric Smiles
- CC(=CCCC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.3608
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6720
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-(4-Methylpent-3-enyl)anthraquinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-(4-methylpent-3-enyl)anthraquinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(4-methylpent-3-enyl)anthraquinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-(4-methylpent-3-enyl)anthraquinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-(4-Methylpent-3-en-1-yl)anthracene-9,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(4-Methylpent-3-en-1-yl)anthracene-9,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(4-methyl-3-pentenyl)anthraquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(4-methyl-3-pentenyl)anthraquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(4-methylpent-3-enyl)anthracene-9,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(4-methylpent-3-enyl)anthracene-9,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
71308-16-2
Role
alias
Source
HERB_v2
Preferred
No
Name
71308-16-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
EC 428-320-1
Role
alias
Source
HERB_v2
Preferred
No
Name
EC 428-320-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
HKP95YQ9XY
Role
alias
Source
HERB_v2
Preferred
No
Name
HKP95YQ9XY
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 248045
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 248045
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-HKP95YQ9XY
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-HKP95YQ9XY
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(4-methyl-1,3-pentadienyl)anthraquinone; 1',2'-dihydro
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
2-(4-Methylpent-3-en-1-yl)anthracene-9,10-dione2-(4-methyl-3-pentenyl)anthraquinone2-(4-methylpent-3-enyl)anthracene-9,10-dione71308-16-2EC 428-320-1HKP95YQ9XYNSC 248045UNII-HKP95YQ9XY2-(4-methyl-1,3-pentadienyl)anthraquinone; 1',2'-dihydro
Cross References
Trusted external identifiers retained for this final record.
Cas
71308-16-2
Herb
HBIN004474HBIN004436
Tcmid
14655
Tcm Id
9053
Pub Chem
317256
Tcmbank
TCMBANKIN047067TCMBANKIN030324
Etcm Ingredient
2-(4-Methylpent-3-enyl)anthraquinone
Itcmdb Generated
ITX-INGREDIENT-F7BAC3E65ABF
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H18O2/c1-13(2)6-5-7-14-10-11-17-18(12-14)20(22)16-9-4-3-8-15(16)19(17)21/h3-4,6,8-12H,5,7H2,1-2H3
Mol Wt
290.3620000000001
Smiles
CC(=CCCC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)C
Mol Log P
4.360800000000004
In Ch Ikey
NQVBCGTZRWHVSY-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/14663.mol2
Reference
3465
Num Hdonors
0
Drug Likeness
0.672
Num Hacceptors
2
Isomeric Smiles
CC(=CCCC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)C
Canonical Smiles
CC(=CCCC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)C
Herb Alias Names
2-(4-methyl-3-pentenyl)anthraquinone71308-16-2HKP95YQ9XYUNII-HKP95YQ9XY2-(4-methylpent-3-enyl)anthracene-9,10-dioneEC 428-320-1NSC 248045NSC-2480452-(4-Methylpent-3-en-1-yl)anthracene-9,10-dioneNSC248045
Molecular Weight
290.130
Molecular Weight
290.36
Molecular Formula
C20H18O2
Molecular Formula
C20H18O2
Molecular Formula
C20H18O2
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.927
Quantitative Estimate Of Drug Likeness（Qed）
0.378