ITCMDBv1
IngredientID 38272

1,3,6-trihydroxy-8-(3-hydroxy-3-methyl-butyl)-7-methoxy-2-(3-methylbut-2-enyl)xanthone

C24H28O7

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Relationship Network

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Herb: 5Ingredient: 1Target: 9Links: 14
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
38272
Core Entity Id
63292
Source Entity Count
1
Preferred Name
1,3,6-trihydroxy-8-(3-hydroxy-3-methyl-butyl)-7-methoxy-2-(3-methylbut-2-enyl)xanthone
Name En
Pubchem Id
5495926
Smiles Canonical
CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)OC)CCC(C)(C)O)O)C
Molecular Formula
C24H28O7
Molecular Weight
428.4810
Inchikey
TYALNCRUIKOKGP-UHFFFAOYSA-N
Inchi
InChI=1S/C24H28O7/c1-12(2)6-7-13-15(25)10-18-20(21(13)27)22(28)19-14(8-9-24(3,4)29)23(30-5)16(26)11-17(19)31-18/h6,10-11,25-27,29H,7-9H2,1-5H3
Isomeric Smiles
CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)OC)CCC(C)(C)O)O)C
Cas Id
Ob Score
0.9810
Mol Logp
4.2838
Num H Donors
4
Num H Acceptors
7
Num Rotatable Bonds
6
Drug Likeness
0.3410
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
1,3,6-Trihydroxy-8-(3-Hydroxy-3-Methyl-Butyl)-7-Methoxy-2-(3-Methylbut-2-Enyl)Xanthone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,3,6-trihydroxy-8-(3-hydroxy-3-methyl-butyl)-7-methoxy-2-(3-methylbut-2-enyl)xanthone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3,6-trihydroxy-8-(3-hydroxy-3-methyl-butyl)-7-methoxy-2-(3-methylbut-2-enyl)xanthone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,3,6-trihydroxy-8-(3-hydroxy-3-methyl-butyl)-7-methoxy-2-(3-methylbut-2-enyl)xanthone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,3,6-TRIHYDROXY-8-(3-HYDROXY-3-METHYLBUTYL)-7-METHOXY-2-(3-METHYLBUT-2-EN-1-YL)-9H-XANTHEN-9-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,6-TRIHYDROXY-8-(3-HYDROXY-3-METHYLBUTYL)-7-METHOXY-2-(3-METHYLBUT-2-EN-1-YL)-9H-XANTHEN-9-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3,6-trihydroxy-8-(3-hydroxy-3-methyl-butyl)-7-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one
Role
alias
Source
TCMBank
Preferred
No
Name
1,3,6-trihydroxy-8-(3-hydroxy-3-methylbutyl)-7-methoxy-2-(3-methylbut-2-enyl)-9-xanthenone
Role
alias
Source
TCMBank
Preferred
No
Name
1,3,6-trihydroxy-8-(3-hydroxy-3-methylbutyl)-7-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3,6-trihydroxy-8-(3-hydroxy-3-methylbutyl)-7-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
107390-08-9
Role
alias
Source
HERB_v2
Preferred
No
Name
107390-08-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
9H-Xanthen-9-one, 1,3,6-trihydroxy-8-(3-hydroxy-3-methylbutyl)-7-methoxy-2-(3-methyl-2-butenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-180905
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:230009
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:230009
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL462879
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL462879
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID50371393
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID50371393
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00420547
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00420547
Role
alias
Source
itcmdb_public
Preferred
No
Name
GARCINONE D
Role
alias
Source
HERB_v2
Preferred
No
Name
Garcinia mangostana (Mangosteen)
Role
alias
Source
HERB_v2
Preferred
No
Name
Garcinia mangostana (Mangosteen)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Garcinone-D
Role
alias
Source
itcmdb_public
Preferred
No
Name
garcinone d
Role
alias
Source
TCMBank
Preferred
No
Name
Hancinone D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
hancinone d
Role
preferred
Source
TCMBank
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

1,3,6-TRIHYDROXY-8-(3-HYDROXY-3-METHYLBUTYL)-7-METHOXY-2-(3-METHYLBUT-2-EN-1-YL)-9H-XANTHEN-9-ONE1,3,6-trihydroxy-8-(3-hydroxy-3-methyl-butyl)-7-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one1,3,6-trihydroxy-8-(3-hydroxy-3-methylbutyl)-7-methoxy-2-(3-methylbut-2-enyl)-9-xanthenone1,3,6-trihydroxy-8-(3-hydroxy-3-methylbutyl)-7-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one107390-08-99H-Xanthen-9-one, 1,3,6-trihydroxy-8-(3-hydroxy-3-methylbutyl)-7-methoxy-2-(3-methyl-2-butenyl)-AIDS-180905CHEBI:230009CHEMBL462879DTXCID50371393DTXSID00420547GARCINONE DGarcinia mangostana (Mangosteen)Garcinone-DHancinone D

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN001100HBIN027352HBIN028770
Npass
NPC61010
Tcmid
310578220
Tcmsp
MOL005466
Sym Map
SMIT07218
Pub Chem
5495926
Tcmbank
TCMBANKIN058799TCMBANKIN004845
Etcm Ingredient
Hancinone D
Itcmdb Generated
ITX-INGREDIENT-CD57942DF179

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C24H28O7/c1-12(2)6-7-13-15(25)10-18-20(21(13)27)22(28)19-14(8-9-24(3,4)29)23(30-5)16(26)11-17(19)31-18/h6,10-11,25-27,29H,7-9H2,1-5H3
Mol Wt
428.4810000000002
Smiles
CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)OC)CCC(C)(C)O)O)C
Mol Log P
4.283800000000004
Version
v1,v2
In Ch Ikey
TYALNCRUIKOKGP-UHFFFAOYSA-N
Ob Score
0.9810.9811355910.981136
Suppress
0
Num Hdonors
4
Drug Likeness
0.341
Num Hacceptors
7
Isomeric Smiles
CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)OC)CCC(C)(C)O)O)C
Molecule Weight
428.52
Canonical Smiles
CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)OC)CCC(C)(C)O)O)C
Herb Alias Names
GARCINONE D107390-08-91,3,6-trihydroxy-8-(3-hydroxy-3-methylbutyl)-7-methoxy-2-(3-methylbut-2-enyl)xanthen-9-oneCHEMBL4628791,3,6-TRIHYDROXY-8-(3-HYDROXY-3-METHYLBUTYL)-7-METHOXY-2-(3-METHYLBUT-2-EN-1-YL)-9H-XANTHEN-9-ONEDTXSID00420547Garcinone-DGarcinia mangostana (Mangosteen)DTXCID50371393CHEBI:230009
Molecular Weight
354.150
Molecular Weight
428.5 g/mol
Molecular Formula
C21H22O5
Molecular Formula
C24H28O7
Molecular Formula
C24H28O7
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.842
Quantitative Estimate Of Drug Likeness（Qed）
0.727