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
- 24153
- Core Entity Id
- 30032
- Source Entity Count
- 1
- Preferred Name
- Lanciaquinone
- Name En
- Pubchem Id
- 101762594
- Smiles Canonical
- CC1=CC(=O)C(=O)C(=C1O)CCCCCCCCCCCCCCC2=C(C(=O)C=C(C2=O)O)O
- Molecular Formula
- C27H36O7
- Molecular Weight
- 472.5780
- Inchikey
- LRSQFPDKYLRQEO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C27H36O7/c1-18-16-21(28)25(32)19(24(18)31)14-12-10-8-6-4-2-3-5-7-9-11-13-15-20-26(33)22(29)17-23(30)27(20)34/h16-17,29,31,34H,2-15H2,1H3
- Isomeric Smiles
- CC1=CC(=O)C(=O)C(=C1O)CCCCCCCCCCCCCCC2=C(C(=O)C=C(C2=O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 5.7638
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.1190
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lanciaquinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lanciaquinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
lanciaquinone
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032611
Tcmid
12467
Pub Chem
101762594
Tcmbank
TCMBANKIN041765
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H36O7/c1-18-16-21(28)25(32)19(24(18)31)14-12-10-8-6-4-2-3-5-7-9-11-13-15-20-26(33)22(29)17-23(30)27(20)34/h16-17,29,31,34H,2-15H2,1H3
Mol Wt
472.5780000000003
Smiles
CC1=CC(=O)C(=O)C(=C1O)CCCCCCCCCCCCCCC2=C(C(=O)C=C(C2=O)O)O
Mol Log P
5.763800000000005
In Ch Ikey
LRSQFPDKYLRQEO-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/12472.mol2
Reference
3464
Num Hdonors
3
Drug Likeness
0.119
Num Hacceptors
7
Isomeric Smiles
CC1=CC(=O)C(=O)C(=C1O)CCCCCCCCCCCCCCC2=C(C(=O)C=C(C2=O)O)O
Canonical Smiles
CC1=CC(=O)C(=O)C(=C1O)CCCCCCCCCCCCCCC2=C(C(=O)C=C(C2=O)O)O
Molecular Weight
472.6 g/mol
Molecular Formula
C27H36O7
Molecular Formula
C27H36O7
Num Rotatable Bonds
15