ITCMDBv1
IngredientID 36833

Xanthalin

C24H26O7

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
36833
Core Entity Id
44138
Source Entity Count
1
Preferred Name
Xanthalin
Name En
Pubchem Id
15596613
Smiles Canonical
CC=C(C)C(=O)OC1C(C(OC2=C1C=C3C=CC(=O)OC3=C2)(C)C)OC(=O)C(=CC)C
Molecular Formula
C24H26O7
Molecular Weight
426.4650
Inchikey
LBKPHBYDOWPFMZ-ACVPTOMQSA-N
Inchi
InChI=1S/C24H26O7/c1-7-13(3)22(26)29-20-16-11-15-9-10-19(25)28-17(15)12-18(16)31-24(5,6)21(20)30-23(27)14(4)8-2/h7-12,20-21H,1-6H3/b13-7-,14-8+/t20-,21-/m1/s1
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@H]1[C@H](C(OC2=C1C=C3C=CC(=O)OC3=C2)(C)C)OC(=O)/C(=C/C)/C
Cas Id
Ob Score
Mol Logp
4.3925
Num H Donors
0
Num H Acceptors
7
Num Rotatable Bonds
4
Drug Likeness
0.4070
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Xanthalin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Xanthalin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Xanthalin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
膜国芹
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MO GUO QIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Thin Sphallerocarpus
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
((3R,4R)-2,2-dimethyl-3-((E)-2-methylbut-2-enoyl)oxy-8-oxo-3,4-dihydropyrano(3,2-g)chromen-4-yl) (Z)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Butenoic acid, 2-methyl-, 7,8-dihydro-8,8-dimethyl-2-oxo-2H,6H-benzo(1,2-b:5,4-b')dipyran-6,7-diyl ester, (6R-(6alpha(Z),7alpha(Z)))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Butenoic acid, 2-methyl-, 7,8-dihydro-8,8-dimethyl-2-oxo-2H,6H-benzo(1,2-b:5,4-b')dipyran-6,7-diyl ester, (6R-(6alpha(Z),7alpha(Z)))-
Role
alias
Source
HERB_v2
Preferred
No
Name
21800-48-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
21800-48-6
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-68722
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-68722
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3R,4R)-2,2-dimethyl-3-[(E)-2-methylbut-2-enoyl]oxy-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

膜国芹MO GUO QINThin Sphallerocarpus((3R,4R)-2,2-dimethyl-3-((E)-2-methylbut-2-enoyl)oxy-8-oxo-3,4-dihydropyrano(3,2-g)chromen-4-yl) (Z)-2-methylbut-2-enoate2-Butenoic acid, 2-methyl-, 7,8-dihydro-8,8-dimethyl-2-oxo-2H,6H-benzo(1,2-b:5,4-b')dipyran-6,7-diyl ester, (6R-(6alpha(Z),7alpha(Z)))-21800-48-6DA-68722[(3R,4R)-2,2-dimethyl-3-[(E)-2-methylbut-2-enoyl]oxy-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl] (Z)-2-methylbut-2-enoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN048419
Tcmid
22728
Pub Chem
155966136450241
Tcmbank
TCMBANKIN040773

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C24H26O7/c1-7-13(3)22(26)29-20-16-11-15-9-10-19(25)28-17(15)12-18(16)31-24(5,6)21(20)30-23(27)14(4)8-2/h7-12,20-21H,1-6H3/b13-7-,14-8+/t20-,21-/m1/s1
Mol Wt
426.4650000000002
Mol Log P
4.392500000000005
In Ch Ikey
LBKPHBYDOWPFMZ-ACVPTOMQSA-N
Tcm Name
 膜国芹
Tcm Name2
MO GUO QIN
Mol2 Path
/TCM_database/2007_3d_all/22744.mol2
Reference
2500
Num Hdonors
0
Tcm Name En
Thin Sphallerocarpus
Drug Likeness
0.407
Num Hacceptors
7
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@H]1[C@H](C(OC2=C1C=C3C=CC(=O)OC3=C2)(C)C)OC(=O)/C(=C/C)/C
Canonical Smiles
CC=C(C)C(=O)OC1C(C(OC2=C1C=C3C=CC(=O)OC3=C2)(C)C)OC(=O)C(=CC)C
Herb Alias Names
21800-48-6[(3R,4R)-2,2-dimethyl-3-[(E)-2-methylbut-2-enoyl]oxy-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl] (Z)-2-methylbut-2-enoate2-Butenoic acid, 2-methyl-, 7,8-dihydro-8,8-dimethyl-2-oxo-2H,6H-benzo(1,2-b:5,4-b')dipyran-6,7-diyl ester, (6R-(6alpha(Z),7alpha(Z)))-((3R,4R)-2,2-dimethyl-3-((E)-2-methylbut-2-enoyl)oxy-8-oxo-3,4-dihydropyrano(3,2-g)chromen-4-yl) (Z)-2-methylbut-2-enoateDA-68722
Molecular Weight
426.5 g/mol
Molecular Formula
C24H26O7
Num Rotatable Bonds
4