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
- 1721
- Core Entity Id
- 5101
- Source Entity Count
- 1
- Preferred Name
- 2-carboxymethyl-3-phenyl-2,3-epoxy-1,4-naph-thoquinone
- Name En
- Pubchem Id
- 5315691
- Smiles Canonical
- CC(=CCC12C(=O)C3=CC=CC=C3C(=O)C1(O2)C(=O)OC)C
- Molecular Formula
- C17H16O5
- Molecular Weight
- 300.3100
- Inchikey
- KFXPBEAXNBSFIQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H16O5/c1-10(2)8-9-16-13(18)11-6-4-5-7-12(11)14(19)17(16,22-16)15(20)21-3/h4-8H,9H2,1-3H3
- Isomeric Smiles
- CC(=CCC12C(=O)C3=CC=CC=C3C(=O)C1(O2)C(=O)OC)C
- Cas Id
- Ob Score
- Mol Logp
- 2.1027
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3700
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Carboxymethyl-3-phenyl-2,3-epoxy-1,4-naphthoquinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-carboxymethyl-3-phenyl-2,3-epoxy-1,4-naph-thoquinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-carboxymethyl-3-phenyl-2,3-epoxy-1,4-naph-thoquinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
茜草根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QIAN CAO GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Indian Madder Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
SCHEMBL3717113
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3717113
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl 7a-(3-methylbut-2-en-1-yl)-2,7-dioxo-7,7a-dihydronaphtho[2,3-b]oxirane-1a-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl 7a-(3-methylbut-2-en-1-yl)-2,7-dioxo-7,7a-dihydronaphtho[2,3-b]oxirane-1a-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Carboxymethyl-3-phenyl-2,3-epoxy-1,4-naphthoquinone茜草根QIAN CAO GENIndian Madder RootSCHEMBL3717113methyl 7a-(3-methylbut-2-en-1-yl)-2,7-dioxo-7,7a-dihydronaphtho[2,3-b]oxirane-1a-carboxylate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005447
Npass
NPC328383
Tcmid
3181
Pub Chem
5315691
Tcmbank
TCMBANKIN024124TCMBANKIN031814
Itcmdb Generated
ITX-INGREDIENT-55E0F2C0C6AD
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H16O5/c1-10(2)8-9-16-13(18)11-6-4-5-7-12(11)14(19)17(16,22-16)15(20)21-3/h4-8H,9H2,1-3H3
Mol Wt
300.3100000000001
Smiles
CC(=CCC12C(=O)C3=CC=CC=C3C(=O)C1(O2)C(=O)OC)C
Mol Log P
2.1027
In Ch Ikey
KFXPBEAXNBSFIQ-UHFFFAOYSA-N
Tcm Name
茜草根
Tcm Name2
QIAN CAO GEN
Mol2 Path
/TCM_database/2007_3d_all/03181.mol2
Reference
958, 1094
Num Hdonors
0
Tcm Name En
Indian Madder Root
Drug Likeness
0.37
Num Hacceptors
5
Isomeric Smiles
CC(=CCC12C(=O)C3=CC=CC=C3C(=O)C1(O2)C(=O)OC)C
Canonical Smiles
CC(=CCC12C(=O)C3=CC=CC=C3C(=O)C1(O2)C(=O)OC)C
Herb Alias Names
SCHEMBL3717113methyl 7a-(3-methylbut-2-en-1-yl)-2,7-dioxo-7,7a-dihydronaphtho[2,3-b]oxirane-1a-carboxylate
Molecular Formula
C17H16O5
Molecular Formula
C17H16O5
Num Rotatable Bonds
3