IngredientID 12557

Sitoindoside i

C51H90O7

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Herb: 4Ingredient: 1Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 12557
Core Entity Id: 17127
Source Entity Count: 1
Preferred Name: Sitoindoside i
Name En
Pubchem Id: 129316894
Smiles Canonical: CCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCC(CC)C(C)C)C)C)O)O)O
Molecular Formula: C51H90O7
Molecular Weight: 815.2740
Inchikey: JCLYMCVRBRHEHI-TWDDPRSNSA-N
Inchi: InChI=1S/C51H90O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(52)56-34-44-46(53)47(54)48(55)49(58-44)57-39-29-31-50(6)38(33-39)25-26-40-42-28-27-41(51(42,7)32-30-43(40)50)36(5)23-24-37(9-2)35(3)4/h25,35-37,39-44,46-49,53-55H,8-24,26-34H2,1-7H3/t36-,37-,39+,40+,41-,42+,43+,44-,46-,47+,48-,49-,50+,51-/m1/s1
Isomeric Smiles: CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5[C@H](C)CC[C@@H](CC)C(C)C)C)C)O)O)O
Cas Id
Ob Score: 25.5147
Mol Logp: 11.8812
Num H Donors: 3
Num H Acceptors: 7
Num Rotatable Bonds: 24
Drug Likeness: 0.0510
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Beta-sitosteryl-3beta-glucopyranoside-6'-o-palmitate

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Beta-sitosteryl-3beta-glucopyranoside-6'-o-palmitate

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Sitoindoside I

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Sitoindoside i

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Sitoindoside i

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Stigmast-5-en-3-ol; (3beta,24r)-form,o-(6-o-hexadecanoyl-beta-d-glucopyranoside)

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Stigmast-5-en-3-ol; (3beta,24r)-form,o-(6-o-hexadecanoyl-beta-d-glucopyranoside)

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

sitoindoside I

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

((2R,3S,4S,5R,6R)-6-(((3S,8S,9S,10R,13R,14S,17R)-17-((2R,5R)-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)-3,4,5-trihydroxyoxan-2-yl)methyl hexadecanoate

Role

alias

Source

itcmdb_public

Preferred

Name

(3beta)-Stigmast-5-en-3-yl 6-O-palmitoyl-beta-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

(3beta)-Stigmast-5-en-3-yl 6-O-palmitoyl-beta-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

(3beta)-stigmast-5-en-3-yl 6-O-hexadecanoyl-beta-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

(3beta)-stigmast-5-en-3-yl 6-O-hexadecanoyl-beta-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

18749-71-8

Role

alias

Source

HERB_v2

Preferred

Name

18749-71-8

Role

alias

Source

itcmdb_public

Preferred

Name

6'-(beta-sitosteryl-3-O-beta-D-glucopyranosidyl)hexadecanoate

Role

alias

Source

itcmdb_public

Preferred

Name

6'-(beta-sitosteryl-3-O-beta-D-glucopyranosidyl)hexadecanoate

Role

alias

Source

HERB_v2

Preferred

Name

ASGlu

Role

alias

Source

itcmdb_public

Preferred

Name

ASGlu

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:67595

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:67595

Role

alias

Source

HERB_v2

Preferred

Name

Esterified Steryl Glucosides

Role

alias

Source

HERB_v2

Preferred

Name

Esterified Steryl Glucosides

Role

alias

Source

itcmdb_public

Preferred

Name

Sitoindoside I

Role

alias

Source

HERB_v2

Preferred

Name

Sitoindoside I

Role

alias

Source

itcmdb_public

Preferred

Name

[(2R,3S,4S,5R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-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]-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

Beta-sitosteryl-3beta-glucopyranoside-6'-o-palmitateStigmast-5-en-3-ol; (3beta,24r)-form,o-(6-o-hexadecanoyl-beta-d-glucopyranoside)((2R,3S,4S,5R,6R)-6-(((3S,8S,9S,10R,13R,14S,17R)-17-((2R,5R)-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)-3,4,5-trihydroxyoxan-2-yl)methyl hexadecanoate(3beta)-Stigmast-5-en-3-yl 6-O-palmitoyl-beta-D-glucopyranoside(3beta)-stigmast-5-en-3-yl 6-O-hexadecanoyl-beta-D-glucopyranoside18749-71-86'-(beta-sitosteryl-3-O-beta-D-glucopyranosidyl)hexadecanoateASGluCHEBI:67595Esterified Steryl Glucosides[(2R,3S,4S,5R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-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]-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate

Cross References

Trusted external identifiers retained for this final record.

Cas

18749-71-8

Herb

HBIN018313HBIN044154HBIN044859

Npass

NPC162766NPC209177

Tcmid

326083378137401

Tcmsp

MOL010024

Sym Map

SMIT11102

Tcm Id

1970819709757

Pub Chem

129316894130516221381138309832350

Etcm Ingredient

sitoindoside I

Itcmdb Generated

ITX-INGREDIENT-20628A4AFFB4

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C51H90O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(52)56-34-44-46(53)47(54)48(55)49(58-44)57-39-29-31-50(6)38(33-39)25-26-40-42-28-27-41(51(42,7)32-30-43(40)50)36(5)23-24-37(9-2)35(3)4/h25,35-37,39-44,46-49,53-55H,8-24,26-34H2,1-7H3/t36-,37-,39+,40+,41-,42+,43+,44-,46-,47+,48-,49-,50+,51-/m1/s1

Mol Wt

815.2739999999999

Mol Log P

11.88119999999998

Version

v1,v2

In Ch Ikey

JCLYMCVRBRHEHI-TWDDPRSNSA-N

Ob Score

25.5146726125.515

Suppress

Num Hdonors

Drug Likeness

0.051

Num Hacceptors

Isomeric Smiles

CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5[C@H](C)CC[C@@H](CC)C(C)C)C)C)O)O)O

Molecule Weight

815.41

Canonical Smiles

CCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCC(CC)C(C)C)C)C)O)O)O

Herb Alias Names

Sitoindoside I18749-71-8ASGluCHEBI:67595(3beta)-Stigmast-5-en-3-yl 6-O-palmitoyl-beta-D-glucopyranoside[(2R,3S,4S,5R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-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]-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate6'-(beta-sitosteryl-3-O-beta-D-glucopyranosidyl)hexadecanoate(3beta)-stigmast-5-en-3-yl 6-O-hexadecanoyl-beta-D-glucopyranosideEsterified Steryl Glucosides((2R,3S,4S,5R,6R)-6-(((3S,8S,9S,10R,13R,14S,17R)-17-((2R,5R)-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)-3,4,5-trihydroxyoxan-2-yl)methyl hexadecanoate

Molecular Weight

814.670

Molecular Formula

C51H90O7

Molecular Formula

C51H90O7

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.178

Quantitative Estimate Of Drug Likeness（Qed）

0.051