Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8501
- Core Entity Id
- 12620
- Source Entity Count
- 1
- Preferred Name
- 7-methyl-4-triacontanone
- Name En
- Pubchem Id
- 21159116
- Smiles Canonical
- CCCCCCCCCCCCCCCCCCCCCCCC(C)CCC(=O)CCC
- Molecular Formula
- C31H62O
- Molecular Weight
- 450.8360
- Inchikey
- CCYJFPNROISFTF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C31H62O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-30(3)28-29-31(32)26-5-2/h30H,4-29H2,1-3H3
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCCCCCCCC(C)CCC(=O)CCC
- Cas Id
- Ob Score
- Mol Logp
- 11.3740
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 27
- Drug Likeness
- 0.1140
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7-Methyl-4-triacontanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7-methyl-4-triacontanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7-methyl-4-triacontanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7-methyl-4-triacontanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013355
Tcmid
14761
Pub Chem
21159116
Tcmbank
TCMBANKIN022632
Etcm Ingredient
7-Methyl-4-triacontanone
Itcmdb Generated
ITX-INGREDIENT-EF28FE8634BC
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H62O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-30(3)28-29-31(32)26-5-2/h30H,4-29H2,1-3H3
Mol Wt
450.8360000000004
Smiles
CCCCCCCCCCCCCCCCCCCCCCCC(C)CCC(=O)CCC
Mol Log P
11.37399999999999
In Ch Ikey
CCYJFPNROISFTF-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.114
Num Hacceptors
1
Isomeric Smiles
CCCCCCCCCCCCCCCCCCCCCCCC(C)CCC(=O)CCC
Canonical Smiles
CCCCCCCCCCCCCCCCCCCCCCCC(C)CCC(=O)CCC
Molecular Weight
730.790
Molecular Weight
450.8 g/mol
Molecular Formula
C51H102O
Molecular Formula
C31H62O
Molecular Formula
C31H62O
Num Rotatable Bonds
27
Fda Maximum Daily Dose (Fdamdd)
0.075
Quantitative Estimate Of Drug Likeness（Qed）
0.251