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
- 28982
- Core Entity Id
- 35400
- Source Entity Count
- 1
- Preferred Name
- Cholesteryl palmitate
- Name En
- Pubchem Id
- 246520
- Smiles Canonical
- CCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C
- Molecular Formula
- C43H76O2
- Molecular Weight
- 625.0790
- Inchikey
- BBJQPKLGPMQWBU-JADYGXMDSA-N
- Inchi
- InChI=1S/C43H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h24,33-34,36-40H,7-23,25-32H2,1-6H3/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1
- Isomeric Smiles
- CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C
- Cas Id
- 601-34-3
- Ob Score
- 31.0470
- Mol Logp
- 13.4209
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 20
- Drug Likeness
- 0.0760
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cholesteryl Palmitate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Palmitic Acid Cholesteryl Ester
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Cholesteryl Palmitate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cholesteryl palmitate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cholesteryl palmitate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Palmitic Acid Cholesteryl Ester
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Palmitic acid cholesteryl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Palmitic acid cholesteryl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cholesteryl palmitate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
cholesteryl palmitate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
16:0 Cholesteryl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
16:0 Cholesteryl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Cholestene 3-palmitate
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Cholestene 3-palmitate
Role
alias
Source
itcmdb_public
Preferred
No
Name
601-34-3
Role
alias
Source
HERB_v2
Preferred
No
Name
601-34-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
CE(16:0)
Role
alias
Source
HERB_v2
Preferred
No
Name
CE(16:0)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cholest-5-en-3-ol (3.beta.)-, hexadecanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cholest-5-en-3-ol (3.beta.)-, hexadecanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Cholesterol palmitate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cholesterol palmitate
Role
alias
Source
HERB_v2
Preferred
No
Name
Cholesteryl hexadecanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cholesteryl hexadecanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Cholesteryl palmitate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cholesteryl palmitate
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexadecanoic acid, cholesteryl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexadecanoic acid, cholesteryl ester
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Palmitic Acid Cholesteryl Ester16:0 Cholesteryl ester5-Cholestene 3-palmitate601-34-3CE(16:0)Cholest-5-en-3-ol (3.beta.)-, hexadecanoateCholesterol palmitateCholesteryl hexadecanoateHexadecanoic acid, cholesteryl ester
Cross References
Trusted external identifiers retained for this final record.
Cas
601-34-3
Herb
HBIN020403HBIN038685
Npass
NPC80454
Tcmid
36043
Tcmsp
MOL008999
Sym Map
SMIT10195SMIT25995
Pub Chem
246520
Tcmbank
TCMBANKIN061069
Etcm Ingredient
cholesteryl palmitate
Itcmdb Generated
ITX-INGREDIENT-144D8F7BA792ITX-INGREDIENT-25426B7003E1
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C43H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h24,33-34,36-40H,7-23,25-32H2,1-6H3/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1
Mol Wt
625.0790000000001
Cas Id
601-34-3
Smiles
CCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C
Mol Log P
13.42089999999997
Version
v1,v2v2
In Ch Ikey
BBJQPKLGPMQWBU-JADYGXMDSA-N
Ob Score
31.04731.0470256231.047026
Suppress
0
Num Hdonors
0
Drug Likeness
0.076
Num Hacceptors
2
Isomeric Smiles
CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C
Molecule Weight
625.19
Canonical Smiles
CCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C
Herb Alias Names
601-34-3Cholesterol palmitateCholesteryl hexadecanoateHexadecanoic acid, cholesteryl esterCholesterol, palmitateCholest-5-en-3-ol (3.beta.)-, hexadecanoate16:0 Cholesteryl esterCE(16:0)5-Cholestene 3-palmitate
Molecular Weight
624.580
Molecular Weight
625.1 g/mol
Molecular Formula
C43H76O2
Molecular Formula
C43H76O2
Molecular Formula
C43H76O2
Num Rotatable Bonds
20
Fda Maximum Daily Dose (Fdamdd)
0.458
Quantitative Estimate Of Drug Likeness（Qed）
0.076