Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27605
- Core Entity Id
- 33868
- Source Entity Count
- 1
- Preferred Name
- Nigrolineaxanthone a
- Name En
- Pubchem Id
- 5324508
- Smiles Canonical
- CC(C)(CCC1=C(C=C(C2=C1OC3=C(C2=O)C=CC=C3O)O)OC)O
- Molecular Formula
- C19H20O6
- Molecular Weight
- 344.3630
- Inchikey
- BUVUUTYHRGVEBL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H20O6/c1-19(2,23)8-7-10-14(24-3)9-13(21)15-16(22)11-5-4-6-12(20)17(11)25-18(10)15/h4-6,9,20-21,23H,7-8H2,1-3H3
- Isomeric Smiles
- CC(C)(CCC1=C(C=C(C2=C1OC3=C(C2=O)C=CC=C3O)O)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 3.0695
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6290
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nigrolineaxanthone a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nigrolineaxanthone a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
nigrolineaxanthone a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,5-Dihydroxy-3-methoxy-4-(3-hydroxy-3-methylbutyl)xanthone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,5-Dihydroxy-3-methoxy-4-(3-hydroxy-3-methylbutyl)xanthone
Role
alias
Source
HERB_v2
Preferred
No
Name
1,5-dihydroxy-4-(3-hydroxy-3-methylbutyl)-3-methoxy-9H-xanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,5-dihydroxy-4-(3-hydroxy-3-methylbutyl)-3-methoxy-9H-xanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,5-dihydroxy-4-(3-hydroxy-3-methylbutyl)-3-methoxyxanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,5-dihydroxy-4-(3-hydroxy-3-methylbutyl)-3-methoxyxanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,8-Dihydroxy-4-(3-hydroxy-3-methyl-butyl)-3-methoxy-xanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,8-Dihydroxy-4-(3-hydroxy-3-methyl-butyl)-3-methoxy-xanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
639084-84-7
Role
alias
Source
HERB_v2
Preferred
No
Name
639084-84-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
9H-xanthen-9-one, 1,5-dihydroxy-4-(3-hydroxy-3-methylbutyl)-3-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
9H-xanthen-9-one, 1,5-dihydroxy-4-(3-hydroxy-3-methylbutyl)-3-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,5-Dihydroxy-3-methoxy-4-(3-hydroxy-3-methylbutyl)xanthone1,5-dihydroxy-4-(3-hydroxy-3-methylbutyl)-3-methoxy-9H-xanthen-9-one1,5-dihydroxy-4-(3-hydroxy-3-methylbutyl)-3-methoxyxanthen-9-one1,8-Dihydroxy-4-(3-hydroxy-3-methyl-butyl)-3-methoxy-xanthen-9-one639084-84-79H-xanthen-9-one, 1,5-dihydroxy-4-(3-hydroxy-3-methylbutyl)-3-methoxy-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036956
Npass
NPC145600
Tcmid
15565
Pub Chem
5324508
Tcmbank
TCMBANKIN041814
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H20O6/c1-19(2,23)8-7-10-14(24-3)9-13(21)15-16(22)11-5-4-6-12(20)17(11)25-18(10)15/h4-6,9,20-21,23H,7-8H2,1-3H3
Mol Wt
344.3630000000001
Smiles
CC(C)(CCC1=C(C=C(C2=C1OC3=C(C2=O)C=CC=C3O)O)OC)O
Mol Log P
3.069500000000004
In Ch Ikey
BUVUUTYHRGVEBL-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/15574.mol2
Reference
3482
Num Hdonors
3
Drug Likeness
0.629
Num Hacceptors
6
Isomeric Smiles
CC(C)(CCC1=C(C=C(C2=C1OC3=C(C2=O)C=CC=C3O)O)OC)O
Canonical Smiles
CC(C)(CCC1=C(C=C(C2=C1OC3=C(C2=O)C=CC=C3O)O)OC)O
Herb Alias Names
1,5-Dihydroxy-3-methoxy-4-(3-hydroxy-3-methylbutyl)xanthone1,8-Dihydroxy-4-(3-hydroxy-3-methyl-butyl)-3-methoxy-xanthen-9-one1,5-dihydroxy-4-(3-hydroxy-3-methylbutyl)-3-methoxy-9H-xanthen-9-one9H-xanthen-9-one, 1,5-dihydroxy-4-(3-hydroxy-3-methylbutyl)-3-methoxy-1,5-dihydroxy-4-(3-hydroxy-3-methylbutyl)-3-methoxyxanthen-9-one639084-84-7
Molecular Weight
344.4 g/mol
Molecular Formula
C19H20O6
Molecular Formula
C19H20O6
Num Rotatable Bonds
4