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
- 27604
- Core Entity Id
- 33867
- Source Entity Count
- 1
- Preferred Name
- Nigrolineaquinone a
- Name En
- Pubchem Id
- 11373241
- Smiles Canonical
- CC1=CC(=O)C(=O)C(=C1O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
- Molecular Formula
- C27H38O3
- Molecular Weight
- 410.5980
- Inchikey
- FVQBZDGLZWKDHW-VOLDSXALSA-N
- Inchi
- InChI=1S/C27H38O3/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-22(5)16-17-24-26(29)23(6)18-25(28)27(24)30/h10,12,14,16,18,29H,7-9,11,13,15,17H2,1-6H3/b20-12+,21-14+,22-16+
- Isomeric Smiles
- CC1=CC(=O)C(=O)C(=C1O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C
- Cas Id
- Ob Score
- Mol Logp
- 7.4324
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.2190
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nigrolineaquinone a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nigrolineaquinone a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
nigrolineaquinone a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-hydroxy-5-methyl-3-((2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)cyclohexa-3,5-diene-1,2-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-hydroxy-5-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohexa-3,5-diene-1,2-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
643026-21-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
643026-21-5
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4-hydroxy-5-methyl-3-((2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)cyclohexa-3,5-diene-1,2-dione4-hydroxy-5-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohexa-3,5-diene-1,2-dione643026-21-5
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036955
Npass
NPC231325
Tcmid
15564
Pub Chem
11373241
Tcmbank
TCMBANKIN046389
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H38O3/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-22(5)16-17-24-26(29)23(6)18-25(28)27(24)30/h10,12,14,16,18,29H,7-9,11,13,15,17H2,1-6H3/b20-12+,21-14+,22-16+
Mol Wt
410.5980000000003
Smiles
CC1=CC(=O)C(=O)C(=C1O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
Mol Log P
7.432400000000007
In Ch Ikey
FVQBZDGLZWKDHW-VOLDSXALSA-N
Mol2 Path
/TCM_database/2007_3d_all/15573.mol2
Reference
4735
Num Hdonors
1
Drug Likeness
0.219
Num Hacceptors
3
Isomeric Smiles
CC1=CC(=O)C(=O)C(=C1O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C
Canonical Smiles
CC1=CC(=O)C(=O)C(=C1O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
Herb Alias Names
4-hydroxy-5-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohexa-3,5-diene-1,2-dione4-hydroxy-5-methyl-3-((2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)cyclohexa-3,5-diene-1,2-dione643026-21-5
Molecular Weight
410.6 g/mol
Molecular Formula
C27H38O3
Molecular Formula
C27H38O3
Num Rotatable Bonds
11