ITCMDBv1
IngredientID 2839

(2s)-6-(2,4-dihydroxyphenyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-7-one

C21H20O7

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Herb: 1Ingredient: 1Target: 12Links: 13
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2839
Core Entity Id
6344
Source Entity Count
1
Preferred Name
(2s)-6-(2,4-dihydroxyphenyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-7-one
Name En
Pubchem Id
637112
Smiles Canonical
CC(C)(C1CC2=C(O1)C=C3C(=C2OC)C=C(C(=O)O3)C4=C(C=C(C=C4)O)O)O
Molecular Formula
C21H20O7
Molecular Weight
384.3840
Inchikey
GAUFLNQQCSXBPK-SFHVURJKSA-N
Inchi
InChI=1S/C21H20O7/c1-21(2,25)18-8-14-16(27-18)9-17-13(19(14)26-3)7-12(20(24)28-17)11-5-4-10(22)6-15(11)23/h4-7,9,18,22-23,25H,8H2,1-3H3/t18-/m0/s1
Isomeric Smiles
CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2OC)C=C(C(=O)O3)C4=C(C=C(C=C4)O)O)O
Cas Id
Ob Score
60.2500
Mol Logp
2.9542
Num H Donors
3
Num H Acceptors
7
Num Rotatable Bonds
3
Drug Likeness
0.5960
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(2S)-6-(2,4-Dihydroxyphenyl)-2-(2-Hydroxypropan-2-Yl)-4-Methoxy-2,3-Dihydrofuro[3,2-G]Chromen-7-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2S)-6-(2,4-Dihydroxyphenyl)-2-(2-Hydroxypropan-2-Yl)-4-Methoxy-2,3-Dihydrofuro[3,2-G]Chromen-7-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2S)-6-(2,4-dihydroxyphenyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-7-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2s)-6-(2,4-dihydroxyphenyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-7-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2s)-6-(2,4-dihydroxyphenyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-7-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2S)-6-(2,4-dihydroxyphenyl)-2-(1-hydroxy-1-methylethyl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
6-(2,4-Dihydroxy-phenyl)-2-(1-hydroxy-1-methyl-ethyl)-4-methoxy-2,3-dihydro-furo[3,2-g]chromen-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
6-(2,4-Dihydroxyphenyl)-2-(1-hydroxy-1-methylethyl)-4-methoxy-2,3-dihydro-7H-furo[3,2-g][1]benzopyran-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
6-(2,4-dihydroxyphenyl)-2-(1-hydroxy-1-methylethyl)-4-methoxy-2,3-dihydro-7H-furo[3,2-g]chromen-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
7H-furo[3,2-g][1]benzopyran-7-one, 6-(2,4-dihydroxyphenyl)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-4-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C21H20O7/c1-21(2,25)18-8-14-16(27-18)9-17-13(19(14)26-3)7-12(20(24)28-17)11-5-4-10(22)6-15(11)23/h4-7,9,18,22-23,25H,8H2,1-3H
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2S)-6-(2,4-dihydroxyphenyl)-2-(1-hydroxy-1-methylethyl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-7-one6-(2,4-Dihydroxy-phenyl)-2-(1-hydroxy-1-methyl-ethyl)-4-methoxy-2,3-dihydro-furo[3,2-g]chromen-7-one6-(2,4-Dihydroxyphenyl)-2-(1-hydroxy-1-methylethyl)-4-methoxy-2,3-dihydro-7H-furo[3,2-g][1]benzopyran-7-one6-(2,4-dihydroxyphenyl)-2-(1-hydroxy-1-methylethyl)-4-methoxy-2,3-dihydro-7H-furo[3,2-g]chromen-7-one7H-furo[3,2-g][1]benzopyran-7-one, 6-(2,4-dihydroxyphenyl)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-4-methoxy-InChI=1/C21H20O7/c1-21(2,25)18-8-14-16(27-18)9-17-13(19(14)26-3)7-12(20(24)28-17)11-5-4-10(22)6-15(11)23/h4-7,9,18,22-23,25H,8H2,1-3H

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN006773
Npass
NPC218141
Tcmsp
MOL004824
Sym Map
SMIT06674
Pub Chem
637112
Tcmbank
TCMBANKIN020033

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C21H20O7/c1-21(2,25)18-8-14-16(27-18)9-17-13(19(14)26-3)7-12(20(24)28-17)11-5-4-10(22)6-15(11)23/h4-7,9,18,22-23,25H,8H2,1-3H3/t18-/m0/s1
Mol Wt
384.3840000000001
Mol Log P
2.954200000000003
Version
v1,v2
In Ch Ikey
GAUFLNQQCSXBPK-SFHVURJKSA-N
Ob Score
60.2560.25040960.25040908
Suppress
0
Num Hdonors
3
Drug Likeness
0.596
Num Hacceptors
7
Isomeric Smiles
CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2OC)C=C(C(=O)O3)C4=C(C=C(C=C4)O)O)O
Molecule Weight
384.41
Canonical Smiles
CC(C)(C1CC2=C(O1)C=C3C(=C2OC)C=C(C(=O)O3)C4=C(C=C(C=C4)O)O)O
Molecular Weight
384.41
Molecular Formula
C21H20O7
Num Rotatable Bonds
3