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
- 27607
- Core Entity Id
- 33870
- Source Entity Count
- 1
- Preferred Name
- Nigrolineaxanthone c
- Name En
- Pubchem Id
- 21576568
- Smiles Canonical
- CC(C)(C(CC1=C(C=C(C2=C1OC3=C(C2=O)C=CC=C3O)O)OC)O)O
- Molecular Formula
- C19H20O7
- Molecular Weight
- 360.3620
- Inchikey
- JTPXGSADBHDLSL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H20O7/c1-19(2,24)14(22)7-10-13(25-3)8-12(21)15-16(23)9-5-4-6-11(20)17(9)26-18(10)15/h4-6,8,14,20-22,24H,7H2,1-3H3
- Isomeric Smiles
- CC(C)(C(CC1=C(C=C(C2=C1OC3=C(C2=O)C=CC=C3O)O)OC)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.0403
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5260
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nigrolineaxanthone c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nigrolineaxanthone c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
nigrolineaxanthone c
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036958
Tcmid
15567
Pub Chem
21576568
Tcmbank
TCMBANKIN042484
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H20O7/c1-19(2,24)14(22)7-10-13(25-3)8-12(21)15-16(23)9-5-4-6-11(20)17(9)26-18(10)15/h4-6,8,14,20-22,24H,7H2,1-3H3
Mol Wt
360.3620000000001
Smiles
CC(C)(C(CC1=C(C=C(C2=C1OC3=C(C2=O)C=CC=C3O)O)OC)O)O
Mol Log P
2.040300000000002
In Ch Ikey
JTPXGSADBHDLSL-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/15576.mol2
Reference
3482
Num Hdonors
4
Drug Likeness
0.526
Num Hacceptors
7
Isomeric Smiles
CC(C)(C(CC1=C(C=C(C2=C1OC3=C(C2=O)C=CC=C3O)O)OC)O)O
Canonical Smiles
CC(C)(C(CC1=C(C=C(C2=C1OC3=C(C2=O)C=CC=C3O)O)OC)O)O
Molecular Weight
360.4 g/mol
Molecular Formula
C19H20O7
Molecular Formula
C19H20O7
Num Rotatable Bonds
4