Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 849
- Core Entity Id
- 4137
- Source Entity Count
- 1
- Preferred Name
- 2-(4-methyl-1,3-pentadienyl)anthraquinone
- Name En
- Pubchem Id
- 101366277
- Smiles Canonical
- CC(=CC=CC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)C
- Molecular Formula
- C20H16O2
- Molecular Weight
- 288.3460
- Inchikey
- BIHNBOKNHXYFQJ-FNORWQNLSA-N
- Inchi
- InChI=1S/C20H16O2/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/h3-12H,1-2H3/b7-5+
- Isomeric Smiles
- CC(=C/C=C/C1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)C
- Cas Id
- 150900-95-1
- Ob Score
- Mol Logp
- 4.4414
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6530
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(E)-2-(4-Methylpenta-1,3-dienyl)anthraquinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(E)-2-(4-Methylpenta-1,3-dienyl)anthraquinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(e)-2-(4-methylpenta-1,3-dienyl)anthraquinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(e)-2-(4-methylpenta-1,3-dienyl)anthraquinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-(4-methyl-1,3-pentadienyl)anthraquinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-(4-methyl-1,3-pentadienyl)anthraquinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
胡麻根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HU MA GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Oriental Sesame Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-(4-Methyl-1,3-pentadienyl)anthraquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(4-Methyl-1,3-pentadienyl)anthraquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[(1E)-4-methylpenta-1,3-dienyl]anthracene-9,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[(1E)-4-methylpenta-1,3-dienyl]anthracene-9,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:168968
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:168968
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(E)-2-(4-Methylpenta-1,3-dienyl)anthraquinone胡麻根HU MA GENOriental Sesame Root2-[(1E)-4-methylpenta-1,3-dienyl]anthracene-9,10-dioneCHEBI:168968
Cross References
Trusted external identifiers retained for this final record.
Cas
150900-95-1
Herb
HBIN004435HBIN024625
Tcmid
14653
Tcm Id
9054
Pub Chem
101366277
Tcmbank
TCMBANKIN019518
Etcm Ingredient
(E)-2-(4-Methylpenta-1,3-dienyl)anthraquinone
Itcmdb Generated
ITX-INGREDIENT-1CDD38FC44F9ITX-INGREDIENT-8C5E63E083B9
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H16O2/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/h3-12H,1-2H3/b7-5+
Mol Wt
288.3460000000001
Cas Id
150900-95-1
Mol Log P
4.441400000000003
In Ch Ikey
BIHNBOKNHXYFQJ-FNORWQNLSA-N
Tcm Name
胡麻根
Tcm Name2
HU MA GEN
Mol2 Path
/TCM_database/2007_3d_all/14661.mol2
Reference
3465
Num Hdonors
0
Tcm Name En
Oriental Sesame Root
Drug Likeness
0.653
Num Hacceptors
2
Isomeric Smiles
CC(=C/C=C/C1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)C
Canonical Smiles
CC(=CC=CC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)C
Herb Alias Names
CHEBI:1689682-[(1E)-4-methylpenta-1,3-dienyl]anthracene-9,10-dione
Molecular Weight
288.120
Molecular Formula
C20H16O2
Molecular Formula
C20H16O2
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.951
Quantitative Estimate Of Drug Likeness（Qed）
0.653