IngredientID 12542

Beta-sitosterol-3-o-beta-d-xylopyranoside

C34H58O5

Relationship Network

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Herb: 12Ingredient: 1Target: 8Links: 20

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 12542
Core Entity Id: 17111
Source Entity Count: 1
Preferred Name: Beta-sitosterol-3-o-beta-d-xylopyranoside
Name En
Pubchem Id: 6326040
Smiles Canonical: CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(CO5)O)O)O)C)C)C(C)C
Molecular Formula: C34H58O5
Molecular Weight: 546.8330
Inchikey: CIGIQYRFUVBHMZ-QLCJHUIXSA-N
Inchi: InChI=1S/C34H58O5/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(39-32-31(37)30(36)29(35)19-38-32)14-16-33(23,5)28(25)15-17-34(26,27)6/h10,20-22,24-32,35-37H,7-9,11-19H2,1-6H3/t21-,22?,24+,25+,26-,27+,28+,29-,30+,31-,32+,33+,34-/m1/s1
Isomeric Smiles: CCC(CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)C)C)C(C)C
Cas Id
Ob Score: 6.9480
Mol Logp: 6.4881
Num H Donors: 3
Num H Acceptors: 5
Num Rotatable Bonds: 8
Drug Likeness: 0.3030
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Beta-Sitosterol-3-O-Beta-D-Xylopyranoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Beta-sitosterol-3-o-beta-d-xylopyranoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Beta-sitosterol-3-o-beta-d-xylopyranoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

beta-Sitosterol-3-O-beta-D-xylopyranoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

beta-Sitosterol-3-O-beta-D-xylopyranoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

南非菟丝子

Role

TCM_name

Source

TCMBank

Preferred

Name

NAN FANG TU SI ZI

Role

TCM_name2

Source

TCMBank

Preferred

Name

South Dodder Seed

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2S,3R,4S,5R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol

Role

alias

Source

TCMBank

Preferred

Name

AC1O3E0X

Role

alias

Source

TCMBank

Preferred

Name

beta-Sitosterol-3-O-beta-D-xylopyranoside_qt

Role

alias

Source

TCMBank

Preferred

Name

beta-sitosterol-3-o-beta-d-xylopyranoside

Role

alias

Source

TCMBank

Preferred

Name

β-sitosterol-3-o-β-d-xylopyranoside

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

南非菟丝子NAN FANG TU SI ZISouth Dodder Seed(2S,3R,4S,5R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triolAC1O3E0Xbeta-Sitosterol-3-O-beta-D-xylopyranoside_qtβ-sitosterol-3-o-β-d-xylopyranoside

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN018293

Npass

NPC153552

Tcmid

1997631938

Tcmsp

MOL003868

Sym Map

SMIT05878SMIT19476

Pub Chem

6326040

Tcmbank

TCMBANKIN045638

Etcm Ingredient

beta-Sitosterol-3-O-beta-D-xylopyranoside

Itcmdb Generated

ITX-INGREDIENT-FBDD18F68151

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C34H58O5/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(39-32-31(37)30(36)29(35)19-38-32)14-16-33(23,5)28(25)15-17-34(26,27)6/h10,20-22,24-32,35-37H,7-9,11-19H2,1-6H3/t21-,22?,24+,25+,26-,27+,28+,29-,30+,31-,32+,33+,34-/m1/s1

Mol Wt

546.8330000000003

Mol Log P

6.48810000000001

Version

v1,v2

In Ch Ikey

CIGIQYRFUVBHMZ-QLCJHUIXSA-N

Ob Score

6.9486.9484676.948467011

Suppress

Tcm Name

南非菟丝子

Tcm Name2

NAN FANG TU SI ZI

Reference

468

Num Hdonors

Tcm Name En

South Dodder Seed

Drug Likeness

0.303

Num Hacceptors

Isomeric Smiles

CCC(CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)C)C)C(C)C

Molecule Weight

546.92

Canonical Smiles

CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(CO5)O)O)O)C)C)C(C)C

Molecular Weight

546.430

Molecular Weight

546.92

Molecular Formula

C34H58O5

Molecular Formula

C34H58O5

Num Rotatable Bonds

Link Ingredient Id

5878.0

Fda Maximum Daily Dose (Fdamdd)

0.133

Quantitative Estimate Of Drug Likeness（Qed）

0.303