IngredientID 12565

Sitosterol palmitate

C45H80O2

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Herb: 8Ingredient: 1Links: 8

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 12565
Core Entity Id: 17136
Source Entity Count: 1
Preferred Name: Sitosterol palmitate
Name En
Pubchem Id: 9852570
Smiles Canonical: C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C([H ])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C4([H])[H])[C@]34[H])C([H])([H])[C@@]1([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H ])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H]) ([H])C([H])([H])C([H])([H])[H]
Molecular Formula: C45H80O2
Molecular Weight: 653.1330
Inchikey: IWTJDVBNIUPPPB-FPNUYMRSSA-N
Inchi: InChI=1S/C45H80O2/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/h25,34-36,38-42H,8-24,26-33H2,1-7H3/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)CC[C@@H](CC)C(C)C)C)C
Cas Id: 2308-85-2
Ob Score: 30.9050
Mol Logp: 14.0570
Num H Donors: 0
Num H Acceptors: 2
Num Rotatable Bonds: 21
Drug Likeness: 0.0700
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Sitosterol Palmitate

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Beta-sitosteryl palmitate

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Beta-sitosteryl palmitate

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Sitosterol Palmitate

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Sitosterol palmitate

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Sitosterol palmitate

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

beta-Sitosteryl palmitate

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

beta-Sitosteryl palmitate

Role

preferred

Source

TCMBank

Preferred

Yes

Name

sitosterol palmitate

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

蒲黄; 狭叶香蒲

Role

TCM_name

Source

TCMBank

Preferred

Name

PU HUANG; XIA YE XIANG PU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Longbract Cattail Pol len; Narrowleaf Cattail Pollen

Role

TCM_name_en

Source

TCMBank

Preferred

Name

16:0 Sitosteryl ester

Role

alias

Source

itcmdb_public

Preferred

Name

16:0 Sitosteryl ester

Role

alias

Source

HERB_v2

Preferred

Name

2308-85-2

Role

alias

Source

HERB_v2

Preferred

Name

2308-85-2

Role

alias

Source

itcmdb_public

Preferred

Name

LEB596GYDL

Role

alias

Source

HERB_v2

Preferred

Name

LEB596GYDL

Role

alias

Source

itcmdb_public

Preferred

Name

Sitosterol palmitate

Role

alias

Source

HERB_v2

Preferred

Name

Sitosterol palmitate

Role

alias

Source

itcmdb_public

Preferred

Name

Sitosteryl palmitate

Role

alias

Source

HERB_v2

Preferred

Name

Sitosteryl palmitate

Role

alias

Source

itcmdb_public

Preferred

Name

Stigmast-5-en-3beta-ol, palmitate

Role

alias

Source

HERB_v2

Preferred

Name

Stigmast-5-en-3beta-ol, palmitate

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-LEB596GYDL

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-LEB596GYDL

Role

alias

Source

HERB_v2

Preferred

Name

beta-Rosasterol palmitate

Role

alias

Source

itcmdb_public

Preferred

Name

beta-Rosasterol palmitate

Role

alias

Source

HERB_v2

Preferred

Name

beta-Sitosteryl palmitate

Role

alias

Source

HERB_v2

Preferred

Name

beta-Sitosteryl palmitate

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

Beta-sitosteryl palmitate蒲黄; 狭叶香蒲PU HUANG; XIA YE XIANG PULongbract Cattail Pol len; Narrowleaf Cattail Pollen16:0 Sitosteryl ester2308-85-2LEB596GYDLSitosteryl palmitateStigmast-5-en-3beta-ol, palmitateUNII-LEB596GYDLbeta-Rosasterol palmitate

Cross References

Trusted external identifiers retained for this final record.

Cas

2308-85-2

Herb

HBIN018324HBIN044163

Npass

NPC190934

Tcmid

1998225277

Tcmsp

MOL007799MOL009355

Sym Map

SMIT00716SMIT10498

Tcm Id

21901

Pub Chem

9852570

Tcmbank

TCMBANKIN057259

Etcm Ingredient

beta-Sitosteryl palmitatesitosterol palmitate

Itcmdb Generated

ITX-INGREDIENT-644EA7C3B45FITX-INGREDIENT-66DABAF2A63EITX-INGREDIENT-6B6FACA120DD

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C45H80O2/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/h25,34-36,38-42H,8-24,26-33H2,1-7H3/t35-,36-,38+,39+,40-,41+,42+,44+,45-/m1/s1

Mol Wt

653.133

Cas Id

2308-85-2

Smiles

C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C([H ])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C4([H])[H])[C@]34[H])C([H])([H])[C@@]1([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H ])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H]) ([H])C([H])([H])C([H])([H])[H]

Mol Log P

14.05699999999997

Version

v1,v2

In Ch Ikey

IWTJDVBNIUPPPB-FPNUYMRSSA-N

Ob Score

30.90530.9050891

Suppress

Tcm Name

蒲黄; 狭叶香蒲

Tcm Name2

PU HUANG; XIA YE XIANG PU

Mol2 Path

/TCM_database/2003_3d_all/7765.mol2

Reference

2, 660

Num Hdonors

Tcm Name En

Longbract Cattail Pol len; Narrowleaf Cattail Pollen

Drug Likeness

0.07

Num Hacceptors

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)CC[C@@H](CC)C(C)C)C)C

Molecule Weight

653.25

Canonical Smiles

CCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCC(CC)C(C)C)C)C

Herb Alias Names

Sitosteryl palmitate2308-85-2Sitosterol palmitateLEB596GYDLSitosteryl palmitate, (+)-16:0 Sitosteryl esterbeta-Rosasterol palmitateUNII-LEB596GYDLStigmast-5-en-3beta-ol, palmitate

Molecular Weight

652.620834.820

Molecular Formula

C45H80O2C58H106O2

Molecular Formula

C58H106O2

Molecular Formula

C45H80O2

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.2120.250

Quantitative Estimate Of Drug Likeness（Qed）

0.0370.070