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
- 27608
- Core Entity Id
- 33871
- Source Entity Count
- 1
- Preferred Name
- Nigrolineaxanthone d
- Name En
- Pubchem Id
- 21576569
- Smiles Canonical
- CC(C)(CCC1=C(C=CC2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O)O
- Molecular Formula
- C18H18O6
- Molecular Weight
- 330.3360
- Inchikey
- HBLDDRXQYPHQQU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H18O6/c1-18(2,23)6-5-10-11(20)3-4-13-15(10)17(22)16-12(21)7-9(19)8-14(16)24-13/h3-4,7-8,19-21,23H,5-6H2,1-2H3
- Isomeric Smiles
- CC(C)(CCC1=C(C=CC2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.7665
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5500
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nigrolineaxanthone d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nigrolineaxanthone d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
nigrolineaxanthone d
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036959
Npass
NPC66054
Tcmid
15568
Pub Chem
21576569
Tcmbank
TCMBANKIN041155
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H18O6/c1-18(2,23)6-5-10-11(20)3-4-13-15(10)17(22)16-12(21)7-9(19)8-14(16)24-13/h3-4,7-8,19-21,23H,5-6H2,1-2H3
Mol Wt
330.336
Smiles
CC(C)(CCC1=C(C=CC2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O)O
Mol Log P
2.766500000000003
In Ch Ikey
HBLDDRXQYPHQQU-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/15577.mol2
Reference
3482
Num Hdonors
4
Drug Likeness
0.55
Num Hacceptors
6
Isomeric Smiles
CC(C)(CCC1=C(C=CC2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O)O
Canonical Smiles
CC(C)(CCC1=C(C=CC2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O)O
Molecular Weight
330.3 g/mol
Molecular Formula
C18H18O6
Molecular Formula
C18H18O6
Num Rotatable Bonds
3