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
- 27606
- Core Entity Id
- 33869
- Source Entity Count
- 1
- Preferred Name
- Nigrolineaxanthone b
- Name En
- Pubchem Id
- 21576567
- Smiles Canonical
- CC1(C=CC2=CC3=C(C(=C2O1)O)OC4=C(C3=O)C(=CC(=C4CCC(C)(C)O)OC)O)C
- Molecular Formula
- C24H26O7
- Molecular Weight
- 426.4650
- Inchikey
- UUSOJKOVJCTMOK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C24H26O7/c1-23(2,28)8-7-13-16(29-5)11-15(25)17-18(26)14-10-12-6-9-24(3,4)31-20(12)19(27)22(14)30-21(13)17/h6,9-11,25,27-28H,7-8H2,1-5H3
- Isomeric Smiles
- CC1(C=CC2=CC3=C(C(=C2O1)O)OC4=C(C3=O)C(=CC(=C4CCC(C)(C)O)OC)O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.2537
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5350
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nigrolineaxanthone b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nigrolineaxanthone b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
nigrolineaxanthone b
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036957
Tcmid
15566
Pub Chem
21576567
Tcmbank
TCMBANKIN045211
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H26O7/c1-23(2,28)8-7-13-16(29-5)11-15(25)17-18(26)14-10-12-6-9-24(3,4)31-20(12)19(27)22(14)30-21(13)17/h6,9-11,25,27-28H,7-8H2,1-5H3
Mol Wt
426.4650000000003
Smiles
CC1(C=CC2=CC3=C(C(=C2O1)O)OC4=C(C3=O)C(=CC(=C4CCC(C)(C)O)OC)O)C
Mol Log P
4.253700000000003
In Ch Ikey
UUSOJKOVJCTMOK-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/15575.mol2
Reference
3482
Num Hdonors
3
Drug Likeness
0.535
Num Hacceptors
7
Isomeric Smiles
CC1(C=CC2=CC3=C(C(=C2O1)O)OC4=C(C3=O)C(=CC(=C4CCC(C)(C)O)OC)O)C
Canonical Smiles
CC1(C=CC2=CC3=C(C(=C2O1)O)OC4=C(C3=O)C(=CC(=C4CCC(C)(C)O)OC)O)C
Molecular Weight
426.5 g/mol
Molecular Formula
C24H26O7
Molecular Formula
C24H26O7
Num Rotatable Bonds
4