Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3612
- Core Entity Id
- 7202
- Source Entity Count
- 1
- Preferred Name
- 36,47-dihydroxyhenpentacontan-4-one
- Name En
- Pubchem Id
- 15693545
- Smiles Canonical
- CCCCC(CCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CCC)O)O
- Molecular Formula
- C51H102O3
- Molecular Weight
- 763.3740
- Inchikey
- FWTPIZFDAQUWGA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C51H102O3/c1-3-5-44-50(53)46-40-36-33-29-30-34-38-42-48-51(54)47-41-37-32-28-26-24-22-20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-21-23-25-27-31-35-39-45-49(52)43-4-2/h50-51,53-54H,3-48H2,1-2H3
- Isomeric Smiles
- CCCCC(CCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CCC)O)O
- Cas Id
- Ob Score
- 11.6830
- Mol Logp
- 17.2617
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 48
- Drug Likeness
- 0.0610
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
36,47-Dihydroxyhenpentacontan-4-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
36,47-Dihydroxyhenpentacontan-4-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
36,47-dihydroxyhenpentacontan-4-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
36,47-dihydroxyhenpentacontan-4-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
36,47-dihydroxyhenpentacontan-4-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
36,47-dihydroxyhenpentacontan-4-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007688
Tcmsp
MOL008300
Sym Map
SMIT09608
Pub Chem
15693545
Tcmbank
TCMBANKIN019304
Etcm Ingredient
36,47-dihydroxyhenpentacontan-4-one
Itcmdb Generated
ITX-INGREDIENT-C0B272A63778
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C51H102O3/c1-3-5-44-50(53)46-40-36-33-29-30-34-38-42-48-51(54)47-41-37-32-28-26-24-22-20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-21-23-25-27-31-35-39-45-49(52)43-4-2/h50-51,53-54H,3-48H2,1-2H3
Mol Wt
763.3739999999999
Mol Log P
17.26169999999997
Version
v1,v2
In Ch Ikey
FWTPIZFDAQUWGA-UHFFFAOYSA-N
Ob Score
11.68311.68315111.68315127
Suppress
0
Num Hdonors
2
Drug Likeness
0.061
Num Hacceptors
3
Isomeric Smiles
CCCCC(CCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CCC)O)O
Molecule Weight
763.53
Canonical Smiles
CCCCC(CCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CCC)O)O
Molecular Weight
762.780
Molecular Weight
763.53
Molecular Formula
C51H102O3
Molecular Formula
C51H102O3
Num Rotatable Bonds
48
Fda Maximum Daily Dose (Fdamdd)
0.722
Quantitative Estimate Of Drug Likeness（Qed）
0.061