ITCMDBv1
IngredientID 1798

Maritimein

C15H10O6

Back to Browse

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: 1Target: 20Links: 25
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
1798
Core Entity Id
5186
Source Entity Count
1
Preferred Name
Maritimein
Name En
Pubchem Id
6123451
Smiles Canonical
C1=CC(=C(C=C1C=C2C(=O)C3=C(O2)C(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O)O)O
Molecular Formula
C15H10O6
Molecular Weight
286.2390
Inchikey
PNIFOHGQPKXLJE-WUXMJOGZSA-N
Inchi
InChI=1S/C15H10O6/c16-9-3-1-7(5-11(9)18)6-12-13(19)8-2-4-10(17)14(20)15(8)21-12/h1-6,16-18,20H/b12-6+
Isomeric Smiles
C1=CC(=C(C=C1/C=C/2\C(=O)C3=C(O2)C(=C(C=C3)O)O)O)O
Cas Id
490-54-0
Ob Score
2.6708
Mol Logp
-0.4017
Num H Donors
4
Num H Acceptors
11
Num Rotatable Bonds
1
Drug Likeness
0.2380
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(2E)-2-(3,4-Dihydroxybenzylidene)-6,7-Dihydroxy-Benzofuran-3-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Maritimein
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2E)-2-(3,4-Dihydroxybenzylidene)-6,7-Dihydroxy-Benzofuran-3-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2E)-2-(3,4-dihydroxybenzylidene)-6,7-dihydroxy-benzofuran-3-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2E)-2-(3,4-dihydroxybenzylidene)-6,7-dihydroxy-benzofuran-3-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2e)-2-(3,4-dihydroxybenzylidene)-6,7-dihydroxy-benzofuran-3-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2e)-2-(3,4-dihydroxybenzylidene)-6,7-dihydroxy-benzofuran-3-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Maritimein
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Maritimein
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Maritimein
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
maritimein
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
maritimein
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2E)-2-[(3,4-dihydroxyphenyl)methylene]-6,7-dihydroxy-3-benzofuranone
Role
alias
Source
TCMBank
Preferred
No
Name
(2E)-2-[(3,4-dihydroxyphenyl)methylene]-6,7-dihydroxy-benzofuran-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-6,7-dihydroxy-1-benzofuran-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-2-((3,4-DIHYDROXYPHENYL)METHYLENE)-6-(.BETA.-D-GLUCOPYRANOSYLOXY)-7-HYDROXYBENZOFURAN-3(2H)-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-2-((3,4-Dihydroxyphenyl)methylene)-6-(beta-D-glucopyranosyloxy)-7-hydroxybenzofuran-3(2H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3(2H)-BENZOFURANONE, 2-((3,4-DIHYDROXYPHENYL)METHYLENE)-6-(.BETA.-D-GLUCOPYRANOSYLOXY)-7-HYDROXY-, (2Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3(2H)-BENZOFURANONE, 2-((3,4-DIHYDROXYPHENYL)METHYLENE)-6-(.BETA.-D-GLUCOPYRANOSYLOXY)-7-HYDROXY-, (2Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
490-54-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
490-54-0
Role
alias
Source
HERB_v2
Preferred
No
Name
4PTU0WDQ7M
Role
alias
Source
itcmdb_public
Preferred
No
Name
4PTU0WDQ7M
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 207-712-2
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 207-712-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-4PTU0WDQ7M
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-4PTU0WDQ7M
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2E)-2-(3,4-Dihydroxybenzylidene)-6,7-Dihydroxy-Benzofuran-3-One(2E)-2-[(3,4-dihydroxyphenyl)methylene]-6,7-dihydroxy-3-benzofuranone(2E)-2-[(3,4-dihydroxyphenyl)methylene]-6,7-dihydroxy-benzofuran-3-one(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-6,7-dihydroxy-1-benzofuran-3-one(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one(Z)-2-((3,4-DIHYDROXYPHENYL)METHYLENE)-6-(.BETA.-D-GLUCOPYRANOSYLOXY)-7-HYDROXYBENZOFURAN-3(2H)-ONE(Z)-2-((3,4-Dihydroxyphenyl)methylene)-6-(beta-D-glucopyranosyloxy)-7-hydroxybenzofuran-3(2H)-one3(2H)-BENZOFURANONE, 2-((3,4-DIHYDROXYPHENYL)METHYLENE)-6-(.BETA.-D-GLUCOPYRANOSYLOXY)-7-HYDROXY-, (2Z)-490-54-04PTU0WDQ7MEINECS 207-712-2UNII-4PTU0WDQ7M

Cross References

Trusted external identifiers retained for this final record.

Cas
490-54-0
Herb
HBIN005541HBIN034496
Npass
NPC72249
Tcmsp
MOL006437MOL006438
Sym Map
SMIT08053SMIT08054
Pub Chem
61234516450184
Tcmbank
TCMBANKIN011713TCMBANKIN034120
Etcm Ingredient
(2E)-2-(3,4-dihydroxybenzylidene)-6,7-dihydroxy-benzofuran-3-onemaritimein
Itcmdb Generated
ITX-INGREDIENT-8237AA863A15ITX-INGREDIENT-D94F49531B06

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C15H10O6/c16-9-3-1-7(5-11(9)18)6-12-13(19)8-2-4-10(17)14(20)15(8)21-12/h1-6,16-18,20H/b12-6+InChI=1S/C21H20O11/c22-7-14-16(26)18(28)19(29)21(32-14)31-12-4-2-9-15(25)13(30-20(9)17(12)27)6-8-1-3-10(23)11(24)5-8/h1-6,14,16,18-19,21-24,26-29H,7H2/b13-6-/t14-,16-,18+,19-,21-/m1/s1
Mol Wt
286.239448.3800000000001
Cas Id
490-54-0
Smiles
C1=CC(=C(C=C1C=C2C(=O)C3=C(O2)C(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O)O)O
Mol Log P
-0.40169999999999952.125200000000001
Version
v1,v2
In Ch Ikey
PNIFOHGQPKXLJE-WUXMJOGZSA-NSYRURBPRFQUYQS-RHEJLWEFSA-N
Ob Score
2.6708222.6708223392.67139.4839.4802596339.48026
Suppress
0
Num Hdonors
47
Drug Likeness
0.2380.472
Num Hacceptors
116
Isomeric Smiles
C1=CC(=C(C=C1/C=C/2\C(=O)C3=C(O2)C(=C(C=C3)O)O)O)OC1=CC(=C(C=C1/C=C\2/C(=O)C3=C(O2)C(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
Molecule Weight
286.25448.41
Canonical Smiles
C1=CC(=C(C=C1C=C2C(=O)C3=C(O2)C(=C(C=C3)O)O)O)OC1=CC(=C(C=C1C=C2C(=O)C3=C(O2)C(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O)O)O
Molecular Weight
286.050448.100
Molecular Weight
448.38
Molecular Formula
C15H10O6C21H20O11
Molecular Formula
C21H20O11
Molecular Formula
C15H10O6C21H20O11
Num Rotatable Bonds
14
Fda Maximum Daily Dose (Fdamdd)
0.6410.915
Quantitative Estimate Of Drug Likeness（Qed）
0.2380.472