ITCMDBv1
IngredientID 22990

Isoscutellarein 4'-methyl ether 8-o-beta-d-glu-curonide 6''-n-butyl ester

C26H28O12

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
22990
Core Entity Id
28742
Source Entity Count
1
Preferred Name
Isoscutellarein 4'-methyl ether 8-o-beta-d-glu-curonide 6''-n-butyl ester
Name En
Pubchem Id
5323572
Smiles Canonical
c1([H])c(OC([H])([H])[H])c([H])c([H])c(C2=C([H])C(=O)c(c(O[H])c([H])c(O[H])c3O[C@@]4([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@](O[H])([H])[C@]([H])(C(OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=O) O4)c3O2)c1[H]
Molecular Formula
C26H28O12
Molecular Weight
532.4980
Inchikey
NSUHKBNUFZSKRR-BXXVLEOKSA-N
Inchi
InChI=1S/C26H28O12/c1-3-4-9-35-25(33)24-20(31)19(30)21(32)26(38-24)37-22-16(29)10-14(27)18-15(28)11-17(36-23(18)22)12-5-7-13(34-2)8-6-12/h5-8,10-11,19-21,24,26-27,29-32H,3-4,9H2,1-2H3/t19-,20-,21+,24-,26+/m0/s1
Isomeric Smiles
CCCCOC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)OC)O)O)O)O)O
Cas Id
Ob Score
Mol Logp
1.4095
Num H Donors
5
Num H Acceptors
12
Num Rotatable Bonds
8
Drug Likeness
0.2080
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Isoscutellarein 4'-methyl ether 8-O-beta-D-glucuronide 6''-n-butyl ester
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isoscutellarein 4'-methyl ether 8-O-beta-D-glucuronide 6''-n-butyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isoscutellarein 4'-methyl ether 8-o-beta-d-glu-curonide 6''-n-butyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isoscutellarein 4'-methyl ether 8-o-beta-d-glu-curonide 6''-n-butyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

Isoscutellarein 4'-methyl ether 8-O-beta-D-glucuronide 6''-n-butyl ester

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN031234
Npass
NPC167019
Tcmid
1170531382
Pub Chem
5323572
Tcmbank
TCMBANKIN023836
Etcm Ingredient
Isoscutellarein 4'-methyl ether 8-O-beta-D-glucuronide 6''-n-butyl ester
Itcmdb Generated
ITX-INGREDIENT-D8FE04E7F17EITX-INGREDIENT-FF7356E17388

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C26H28O12/c1-3-4-9-35-25(33)24-20(31)19(30)21(32)26(38-24)37-22-16(29)10-14(27)18-15(28)11-17(36-23(18)22)12-5-7-13(34-2)8-6-12/h5-8,10-11,19-21,24,26-27,29-32H,3-4,9H2,1-2H3/t19-,20-,21+,24-,26+/m0/s1
Mol Wt
532.4980000000004
Smiles
c1([H])c(OC([H])([H])[H])c([H])c([H])c(C2=C([H])C(=O)c(c(O[H])c([H])c(O[H])c3O[C@@]4([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@](O[H])([H])[C@]([H])(C(OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=O) O4)c3O2)c1[H]
Mol Log P
1.4095
In Ch Ikey
NSUHKBNUFZSKRR-BXXVLEOKSA-N
Tcm Name
火索麻
Tcm Name2
HUO SUO MA
Mol2 Path
/TCM_database/2003_3d_all/4536.mol2
Reference
756
Num Hdonors
5
Tcm Name En
Tortedfruit Screwtree
Drug Likeness
0.208
Num Hacceptors
12
Isomeric Smiles
CCCCOC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)OC)O)O)O)O)O
Canonical Smiles
CCCCOC(=O)C1C(C(C(C(O1)OC2=C(C=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)OC)O)O)O)O)O
Molecular Weight
532.160
Molecular Formula
C26H28O12
Molecular Formula
C26H28O12
Molecular Formula
C26H28O12
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.010
Quantitative Estimate Of Drug Likeness（Qed）
0.208