ITCMDBv1
IngredientID 9025

9,10-dihydroxy-7-methoxy-3-methylene-4h-benzo[g]isochromen-1-one

C15H12O5

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Relationship Network

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Herb: 2Ingredient: 1Target: 12Links: 14
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
9025
Core Entity Id
13198
Source Entity Count
1
Preferred Name
9,10-dihydroxy-7-methoxy-3-methylene-4h-benzo[g]isochromen-1-one
Name En
Pubchem Id
157661
Smiles Canonical
COC1=CC(=C2C(=C1)C=C3CC(=C)OC(=O)C3=C2O)O
Molecular Formula
C15H12O5
Molecular Weight
272.2560
Inchikey
GEZBDPPVXYFNMG-UHFFFAOYSA-N
Inchi
InChI=1S/C15H12O5/c1-7-3-8-4-9-5-10(19-2)6-11(16)12(9)14(17)13(8)15(18)20-7/h4-6,16-17H,1,3H2,2H3
Isomeric Smiles
COC1=CC(=C2C(=C1)C=C3CC(=C)OC(=O)C3=C2O)O
Cas Id
80503-54-4
Ob Score
63.2510
Mol Logp
2.4862
Num H Donors
2
Num H Acceptors
5
Num Rotatable Bonds
1
Drug Likeness
0.7800
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
9,10-Dihydroxy-7-Methoxy-3-Methylene-4H-Benzo[G]Isochromen-1-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
9,10-Dihydroxy-7-Methoxy-3-Methylene-4H-Benzo[G]Isochromen-1-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
9,10-dihydroxy-7-methoxy-3-methylene-4H-benzo[g]isochromen-1-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
9,10-dihydroxy-7-methoxy-3-methylene-4H-benzo[g]isochromen-1-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
9,10-dihydroxy-7-methoxy-3-methylene-4h-benzo[g]isochromen-1-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
9,10-dihydroxy-7-methoxy-3-methylene-4h-benzo[g]isochromen-1-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1H-Naphtho(2,3-c)pyran-1-one, 3,4-dihydro-9,10-dihydroxy-7-methoxy-3-methylene-
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Naphtho(2,3-c)pyran-1-one, 3,4-dihydro-9,10-dihydroxy-7-methoxy-3-methylene-
Role
alias
Source
TCMBank
Preferred
No
Name
1H-Naphtho(2,3-c)pyran-1-one, 3,4-dihydro-9,10-dihydroxy-7-methoxy-3-methylene-
Role
alias
Source
itcmdb_public
Preferred
No
Name
80503-54-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
80503-54-4
Role
alias
Source
TCMBank
Preferred
No
Name
80503-54-4
Role
alias
Source
HERB_v2
Preferred
No
Name
9,10-dihydroxy-7-methoxy-3-methylidene-4H-benzo[g]isochromen-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
9,10-dihydroxy-7-methoxy-3-methylidene-4H-benzo[g]isochromen-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
9,10-dihydroxy-7-methoxy-3-methylidene-4H-benzo[g]isochromen-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID90152865
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID90152865
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90230374
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90230374
Role
alias
Source
itcmdb_public
Preferred
No
Name
isotoralactone
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1H-Naphtho(2,3-c)pyran-1-one, 3,4-dihydro-9,10-dihydroxy-7-methoxy-3-methylene-80503-54-49,10-dihydroxy-7-methoxy-3-methylidene-4H-benzo[g]isochromen-1-oneDTXCID90152865DTXSID90230374isotoralactone

Cross References

Trusted external identifiers retained for this final record.

Cas
80503-54-4
Herb
HBIN013947HBIN031313
Npass
NPC161794
Tcmid
11741
Tcmsp
MOL006482
Sym Map
SMIT08092
Pub Chem
157661
Tcmbank
TCMBANKIN061715
Etcm Ingredient
9,10-dihydroxy-7-methoxy-3-methylene-4H-benzo[g]isochromen-1-one
Itcmdb Generated
ITX-INGREDIENT-823D8CE290D7

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C15H12O5/c1-7-3-8-4-9-5-10(19-2)6-11(16)12(9)14(17)13(8)15(18)20-7/h4-6,16-17H,1,3H2,2H3
Mol Wt
272.2559999999999
Cas Id
80503-54-4
Smiles
COC1=CC(=C2C(=C1)C=C3CC(=C)OC(=O)C3=C2O)O
Mol Log P
2.486200000000001
Version
v1,v2
In Ch Ikey
GEZBDPPVXYFNMG-UHFFFAOYSA-N
Ob Score
63.25163.25137963.25137923
Suppress
0
Num Hdonors
2
Drug Likeness
0.78
Num Hacceptors
5
Isomeric Smiles
COC1=CC(=C2C(=C1)C=C3CC(=C)OC(=O)C3=C2O)O
Molecule Weight
272.27
Canonical Smiles
COC1=CC(=C2C(=C1)C=C3CC(=C)OC(=O)C3=C2O)O
Herb Alias Names
1H-Naphtho(2,3-c)pyran-1-one, 3,4-dihydro-9,10-dihydroxy-7-methoxy-3-methylene-80503-54-4DTXSID902303749,10-dihydroxy-7-methoxy-3-methylidene-4H-benzo[g]isochromen-1-one9,10-dihydroxy-7-methoxy-3-methylidene-4H-benzo(g)isochromen-1-oneDTXCID90152865
Molecular Weight
272.070
Molecular Weight
272.25
Molecular Formula
C15H12O5
Molecular Formula
C15H12O5
Molecular Formula
C15H12O5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.801
Quantitative Estimate Of Drug Likeness（Qed）
0.666