Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30477
- Core Entity Id
- 37062
- Source Entity Count
- 1
- Preferred Name
- Pontevedrine
- Name En
- Pubchem Id
- 11047165
- Smiles Canonical
- CN1C2=C3C(=CC(=C(C3=C4C=C(C(=CC4=C2)OC)OC)OC)OC)C(=O)C1=O
- Molecular Formula
- C21H19NO6
- Molecular Weight
- 381.3840
- Inchikey
- LXPLOLZBVGECDJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H19NO6/c1-22-13-6-10-7-14(25-2)15(26-3)8-11(10)18-17(13)12(19(23)21(22)24)9-16(27-4)20(18)28-5/h6-9H,1-5H3
- Isomeric Smiles
- CN1C2=C3C(=CC(=C(C3=C4C=C(C(=CC4=C2)OC)OC)OC)OC)C(=O)C1=O
- Cas Id
- 34647-65-9
- Ob Score
- 30.2800
- Mol Logp
- 3.1865
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5100
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pontevedrine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Pontevedrine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pontevedrine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pontevedrine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
pontevedrine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
pontevedrine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2,9,10-Tetramethoxy-6-methyl-4H-dibenzo[de,g]quinoline-4,5(6H)-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,9,10-Tetramethoxy-6-methyl-4H-dibenzo[de,g]quinoline-4,5(6H)-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
34647-65-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
34647-65-9
Role
alias
Source
HERB_v2
Preferred
No
Name
4,5,15,16-tetramethoxy-10-methyl-10-azatetracyclo(7.7.1.02,7.013,17)heptadeca-1,3,5,7,9(17),13,15-heptaene-11,12-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
4,5,15,16-tetramethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-11,12-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Methyl-1,2,9,10-tetramethoxy-4H-dibenzo[de,g]quinoline-4,5(6H)-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Methyl-1,2,9,10-tetramethoxy-4H-dibenzo[de,g]quinoline-4,5(6H)-dione
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,2,9,10-Tetramethoxy-6-methyl-4H-dibenzo[de,g]quinoline-4,5(6H)-dione34647-65-94,5,15,16-tetramethoxy-10-methyl-10-azatetracyclo(7.7.1.02,7.013,17)heptadeca-1,3,5,7,9(17),13,15-heptaene-11,12-dione4,5,15,16-tetramethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-11,12-dione6-Methyl-1,2,9,10-tetramethoxy-4H-dibenzo[de,g]quinoline-4,5(6H)-dione
Cross References
Trusted external identifiers retained for this final record.
Cas
34647-65-9
Herb
HBIN040557
Tcmsp
MOL004224
Sym Map
SMIT06182
Pub Chem
11047165
Tcmbank
TCMBANKIN022958
Etcm Ingredient
pontevedrine
Itcmdb Generated
ITX-INGREDIENT-6E2053149109
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C21H19NO6/c1-22-13-6-10-7-14(25-2)15(26-3)8-11(10)18-17(13)12(19(23)21(22)24)9-16(27-4)20(18)28-5/h6-9H,1-5H3
Mol Wt
381.3840000000002
Cas Id
34647-65-9
Smiles
CN1C2=C3C(=CC(=C(C3=C4C=C(C(=CC4=C2)OC)OC)OC)OC)C(=O)C1=O
Mol Log P
3.186500000000001
Version
v1,v2
In Ch Ikey
LXPLOLZBVGECDJ-UHFFFAOYSA-N
Ob Score
30.2830.280287930.280288
Suppress
0
Num Hdonors
0
Drug Likeness
0.51
Num Hacceptors
6
Isomeric Smiles
CN1C2=C3C(=CC(=C(C3=C4C=C(C(=CC4=C2)OC)OC)OC)OC)C(=O)C1=O
Molecule Weight
381.41
Canonical Smiles
CN1C2=C3C(=CC(=C(C3=C4C=C(C(=CC4=C2)OC)OC)OC)OC)C(=O)C1=O
Herb Alias Names
34647-65-94,5,15,16-tetramethoxy-10-methyl-10-azatetracyclo(7.7.1.02,7.013,17)heptadeca-1,3,5,7,9(17),13,15-heptaene-11,12-dione4,5,15,16-tetramethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-11,12-dione1,2,9,10-Tetramethoxy-6-methyl-4H-dibenzo[de,g]quinoline-4,5(6H)-dione6-Methyl-1,2,9,10-tetramethoxy-4H-dibenzo[de,g]quinoline-4,5(6H)-dione
Molecular Weight
381.120
Molecular Weight
381.38
Molecular Formula
C21H19NO6
Molecular Formula
C21H19NO6
Molecular Formula
C21H19NO6
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.449
Quantitative Estimate Of Drug Likeness（Qed）
0.510