ITCMDBv1
IngredientID 34055

Stigmasteryl palmitate

C45H78O2

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
34055
Core Entity Id
41049
Source Entity Count
1
Preferred Name
Stigmasteryl palmitate
Name En
Pubchem Id
13828740
Smiles Canonical
CCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)C=CC(CC)C(C)C)C)C
Molecular Formula
C45H78O2
Molecular Weight
651.1170
Inchikey
OHLDETMXEXJUDZ-SYYHSBNDSA-N
Inchi
InChI=1S/C45H78O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-43(46)47-38-29-31-44(6)37(33-38)25-26-39-41-28-27-40(45(41,7)32-30-42(39)44)35(5)23-24-36(9-2)34(3)4/h23-25,34-36,38-42H,8-22,26-33H2,1-7H3/b24-23+/t35-,36-,38+,39+,40-,41+,42+,44+,45-/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)/C=C/[C@@H](CC)C(C)C)C)C
Cas Id
Ob Score
38.0880
Mol Logp
13.8330
Num H Donors
0
Num H Acceptors
2
Num Rotatable Bonds
20
Drug Likeness
0.0740
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Stigmasteryl Palmitate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Stigmasteryl Palmitate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Stigmasteryl palmitate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Stigmasteryl palmitate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
stigmasteryl palmitate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
stigmasteryl palmitate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
16:0 Stigmasteryl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
16:0 Stigmasteryl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
2308-84-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
2308-84-1
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL4738484
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL4738484
Role
alias
Source
HERB_v2
Preferred
No
Name
STIGMASTEROL HEXADECANOATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
STIGMASTEROL HEXADECANOATE
Role
alias
Source
HERB_v2
Preferred
No
Name
STIGMASTEROL, PALMITATE
Role
alias
Source
HERB_v2
Preferred
No
Name
STIGMASTEROL, PALMITATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Stigmast-5,22E-dien-3beta-yl hexadecanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Stigmast-5,22E-dien-3beta-yl hexadecanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Stigmasterol 3-palmitate
Role
alias
Source
HERB_v2
Preferred
No
Name
Stigmasterol 3-palmitate
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-X46Z285780
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-X46Z285780
Role
alias
Source
HERB_v2
Preferred
No
Name
X46Z285780
Role
alias
Source
HERB_v2
Preferred
No
Name
X46Z285780
Role
alias
Source
itcmdb_public
Preferred
No
Name
Palmitoylstigmasterol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
palmitoylstigmasterol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
24-Ethylcholesta-5,22-dien-3beta-ol palmitic acid ester
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
24-ethylcholesta-5,22-dien-3beta-ol palmitic acid ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
24-ethylcholesta-5,22-dien-3β-ol palmiticacidester
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

16:0 Stigmasteryl ester2308-84-1SCHEMBL4738484STIGMASTEROL HEXADECANOATESTIGMASTEROL, PALMITATEStigmast-5,22E-dien-3beta-yl hexadecanoateStigmasterol 3-palmitateUNII-X46Z285780X46Z285780Palmitoylstigmasterol24-Ethylcholesta-5,22-dien-3beta-ol palmitic acid ester24-ethylcholesta-5,22-dien-3β-ol palmiticacidester

Cross References

Trusted external identifiers retained for this final record.

Cas
2308-84-1
Herb
HBIN044946HBIN038704HBIN004385
Npass
NPC253431
Tcmid
257507425
Tcmsp
MOL007796
Sym Map
SMIT09168
Tcm Id
2058
Pub Chem
138287405317240
Tcmbank
TCMBANKIN003531TCMBANKIN017676TCMBANKIN036136
Etcm Ingredient
stigmasteryl palmitate24-Ethylcholesta-5,22-dien-3beta-ol palmitic acid ester
Itcmdb Generated
ITX-INGREDIENT-AE4FC78C1199ITX-INGREDIENT-0DB1EF603E80

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C45H78O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-43(46)47-38-29-31-44(6)37(33-38)25-26-39-41-28-27-40(45(41,7)32-30-42(39)44)35(5)23-24-36(9-2)34(3)4/h23-25,34-36,38-42H,8-22,26-33H2,1-7H3/b24-23+/t35-,36-,38+,39+,40-,41+,42+,44+,45-/m1/s1
Mol Wt
651.1170000000002
Smiles
CCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)C=CC(CC)C(C)C)C)C
Mol Log P
13.83299999999997
Version
v1,v2
In Ch Ikey
OHLDETMXEXJUDZ-SYYHSBNDSA-N
Ob Score
38.08838.0881606338.088161
Suppress
0
Num Hdonors
0
Drug Likeness
0.074
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)/C=C/[C@@H](CC)C(C)C)C)C
Molecule Weight
651.23
Canonical Smiles
CCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)C=CC(CC)C(C)C)C)C
Herb Alias Names
Stigmasterol 3-palmitateUNII-X46Z28578016:0 Stigmasteryl ester2308-84-1X46Z285780Stigmast-5,22E-dien-3beta-yl hexadecanoateSTIGMASTEROL, PALMITATESCHEMBL4738484STIGMASTEROL HEXADECANOATE
Molecular Weight
650.600
Molecular Weight
651.23
Molecular Formula
C45H78O2
Molecular Formula
C45H78O2
Molecular Formula
C45H78O2
Num Rotatable Bonds
20
Fda Maximum Daily Dose (Fdamdd)
0.980
Quantitative Estimate Of Drug Likeness（Qed）
0.074