ITCMDBv1
IngredientID 38663

1,5,6-trihydroxy-3-m ethoxy-4-(3-hydroxyl-3-methylbutyl)xanthone

C19H20O7

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Relationship Network

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
38663
Core Entity Id
66780
Source Entity Count
1
Preferred Name
1,5,6-trihydroxy-3-m ethoxy-4-(3-hydroxyl-3-methylbutyl)xanthone
Name En
Pubchem Id
11559542
Smiles Canonical
CC(C)(CCC1=C(C=C(C2=C1OC3=C(C2=O)C=CC(=C3O)O)O)OC)O
Molecular Formula
C19H20O7
Molecular Weight
360.3620
Inchikey
KWHHTRSOMASIJT-UHFFFAOYSA-N
Inchi
InChI=1S/C19H20O7/c1-19(2,24)7-6-9-13(25-3)8-12(21)14-15(22)10-4-5-11(20)16(23)18(10)26-17(9)14/h4-5,8,20-21,23-24H,6-7H2,1-3H3
Isomeric Smiles
CC(C)(CCC1=C(C=C(C2=C1OC3=C(C2=O)C=CC(=C3O)O)O)OC)O
Cas Id
Ob Score
Mol Logp
2.7751
Num H Donors
4
Num H Acceptors
7
Num Rotatable Bonds
4
Drug Likeness
0.4170
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
1,5,6-Trihydroxy-3-methoxy-4-(3-hydroxyl-3-methylbutyl)xanthone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,5,6-trihydroxy-3-m ethoxy-4-(3-hydroxyl-3-methylbutyl)xanthone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,5,6-trihydroxy-3-m ethoxy-4-(3-hydroxyl-3-methylbutyl)xanthone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,5,6-trihydroxy-3-m ethoxy-4-(3-hydroxyl-3-methylbutyl)xanthone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,5,6-trihydroxy-3-methoxy-4-(3-hydroxyl-3-methylbutyl)xanthone
Role
alias
Source
HERB_v2
Preferred
No
Name
1,5,6-trihydroxy-3-methoxy-4-(3-hydroxyl-3-methylbutyl)xanthone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,5,6-trihydroxy-4-(3-hydroxy-3-methylbutyl)-3-methoxyxanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,5,6-trihydroxy-4-(3-hydroxy-3-methylbutyl)-3-methoxyxanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
864516-29-0
Role
alias
Source
HERB_v2
Preferred
No
Name
864516-29-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL565010
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL565010
Role
alias
Source
itcmdb_public
Preferred
No
Name
nigrolineaxanthone T
Role
alias
Source
HERB_v2
Preferred
No
Name
nigrolineaxanthone T
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1,5,6-Trihydroxy-3-methoxy-4-(3-hydroxyl-3-methylbutyl)xanthone1,5,6-trihydroxy-4-(3-hydroxy-3-methylbutyl)-3-methoxyxanthen-9-one864516-29-0CHEMBL565010nigrolineaxanthone T

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN001590
Npass
NPC256925
Tcmid
21764
Pub Chem
11559542
Tcmbank
TCMBANKIN028508
Etcm Ingredient
1,5,6-Trihydroxy-3-methoxy-4-(3-hydroxyl-3-methylbutyl)xanthone
Itcmdb Generated
ITX-INGREDIENT-D2364ADCD19E

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C19H20O7/c1-19(2,24)7-6-9-13(25-3)8-12(21)14-15(22)10-4-5-11(20)16(23)18(10)26-17(9)14/h4-5,8,20-21,23-24H,6-7H2,1-3H3
Mol Wt
360.362
Smiles
CC(C)(CCC1=C(C=C(C2=C1OC3=C(C2=O)C=CC(=C3O)O)O)OC)O
Mol Log P
2.775100000000003
In Ch Ikey
KWHHTRSOMASIJT-UHFFFAOYSA-N
Num Hdonors
4
Drug Likeness
0.417
Num Hacceptors
7
Isomeric Smiles
CC(C)(CCC1=C(C=C(C2=C1OC3=C(C2=O)C=CC(=C3O)O)O)OC)O
Canonical Smiles
CC(C)(CCC1=C(C=C(C2=C1OC3=C(C2=O)C=CC(=C3O)O)O)OC)O
Herb Alias Names
nigrolineaxanthone T1,5,6-trihydroxy-4-(3-hydroxy-3-methylbutyl)-3-methoxyxanthen-9-oneCHEMBL5650101,5,6-trihydroxy-3-methoxy-4-(3-hydroxyl-3-methylbutyl)xanthone864516-29-0
Molecular Weight
360.120
Molecular Weight
360.4 g/mol
Molecular Formula
C19H20O7
Molecular Formula
C19H20O7
Molecular Formula
C19H20O7
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.138
Quantitative Estimate Of Drug Likeness（Qed）
0.417