IngredientID 8193

Ikshusterol

C29H50O2

Relationship Network

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Herb: 12Ingredient: 1Target: 2Links: 14

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 8193
Core Entity Id: 12279
Source Entity Count: 1
Preferred Name: Ikshusterol
Name En
Pubchem Id: 12309569
Smiles Canonical: C1([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C(=C([H])[C@@]([H])(O[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])C([H])([H])[C@]([H])(C([H])([H])C([H ])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C4([H])[H])[C@@]34[H])C([H])([H])[C@]1([H])O[H]
Molecular Formula: C29H50O2
Molecular Weight: 430.7170
Inchikey: SXJVFYZNUGGHRG-GDDJFQTCSA-N
Inchi: InChI=1S/C29H50O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,22-27,30-31H,7-16H2,1-6H3
Isomeric Smiles: CCC(CCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C)C(C)C
Cas Id
Ob Score: 13.3426
Mol Logp: 6.9956
Num H Donors: 2
Num H Acceptors: 2
Num Rotatable Bonds: 6
Drug Likeness: 0.4460
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

7a-hydroxysitosterol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

7a-hydroxysitosterol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

7beta-hydroxysitosterol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

7beta-hydroxysitosterol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Hydroxysitosterol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Hydroxysitosterol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Hydroxysitosterol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Hydroxysitosterol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Hydroxysitosterol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Ikshusterol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Ikshusterol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Ikshusterol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Ikshusterol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Ikshusterol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Stigmast-5-ene-3beta,7alpha-diol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Stigmast-5-ene-3beta,7alpha-diol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

凤梨;红桦皮;桦木皮;宽叶香蒲;宽叶香蒲 B;昆明鸡血藤;密花豆;药用甘蔗;异株荨麻

Role

TCM_name

Source

TCMBank

Preferred

Name

FENG LI; HONG HUA PI; HUA MU PI;KUAN YE XIANG PU; KUN MING JI XUE TENG; MI HUA DOU; YAO YONG GAN ZHE; YI ZHU QIAN MA

Role

TCM_name2

Source

TCMBank

Preferred

Name

Pineapple; Japanese White Birch Bark; Asian White Birch Bark; BroadIeaf CattaiI PoIIen;Diels Millettia; Suberect Spatholobus; Sugarcane ; Dioecious NettIe

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(-)-Stigmast-5-ene-3beta,7alpha-diol

Role

alias

Source

itcmdb_public

Preferred

Name

(-)-Stigmast-5-ene-3beta,7alpha-diol

Role

alias

Source

HERB_v2

Preferred

Name

(3S,7S,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]phenanthrene-3,7-diol

Role

alias

Source

HERB_v2

Preferred

Name

(3S,7S,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]phenanthrene-3,7-diol

Role

alias

Source

itcmdb_public

Preferred

Name

(3beta,7alpha)-stigmast-5-ene-3,7-diol

Role

alias

Source

itcmdb_public

Preferred

Name

(3beta,7alpha)-stigmast-5-ene-3,7-diol

Role

alias

Source

HERB_v2

Preferred

Name

14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5,9-diol

Role

alias

Source

itcmdb_public

Preferred

Name

14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5,9-diol

Role

alias

Source

HERB_v2

Preferred

Name

15140-59-7

Role

alias

Source

itcmdb_public

Preferred

Name

15140-59-7

Role

alias

Source

HERB_v2

Preferred

Name

17-(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]phenanthrene-3,7-diol

Role

alias

Source

HERB_v2

Preferred

Name

17-(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]phenanthrene-3,7-diol

Role

alias

Source

itcmdb_public

Preferred

Name

34427-61-7

Role

alias

Source

itcmdb_public

Preferred

Name

34427-61-7

Role

alias

Source

HERB_v2

Preferred

Name

43TE8PG2TM

Role

alias

Source

itcmdb_public

Preferred

Name

43TE8PG2TM

Role

alias

Source

HERB_v2

Preferred

Name

7-hydroxysitosterol

Role

alias

Source

itcmdb_public

Preferred

Name

7-hydroxysitosterol

Role

alias

Source

HERB_v2

Preferred

Name

7alpha-Hydroxysitosterol

Role

alias

Source

HERB_v2

Preferred

Name

7alpha-Hydroxysitosterol

Role

alias

Source

itcmdb_public

Preferred

Name

7beta-Hydroxy-beta-sitosterol

Role

alias

Source

itcmdb_public

Preferred

Name

7beta-Hydroxy-beta-sitosterol

Role

alias

Source

HERB_v2

Preferred

Name

AKOS032948536

Role

alias

Source

HERB_v2

Preferred

Name

AKOS032948536

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:173037

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:173037

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:67594

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:67594

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:70531

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:70531

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL455367

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL455367

Role

alias

Source

HERB_v2

Preferred

Name

Hydroxysitosterol

Role

alias

Source

itcmdb_public

Preferred

Name

Hydroxysitosterol

Role

alias

Source

HERB_v2

Preferred

Name

Ikshusterol

Role

alias

Source

HERB_v2

Preferred

Name

Ikshusterol

Role

alias

Source

itcmdb_public

Preferred

Name

LMST01040258

Role

alias

Source

itcmdb_public

Preferred

Name

LMST01040258

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL6360492

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL6360492

Role

alias

Source

itcmdb_public

Preferred

Name

Stigmast-5-ene-3,7-diol, (3beta,7beta)-

Role

alias

Source

HERB_v2

Preferred

Name

Stigmast-5-ene-3,7-diol, (3beta,7beta)-

Role

alias

Source

itcmdb_public

Preferred

Name

Stigmast-5-ene-3beta,7-beta-diol

Role

alias

Source

itcmdb_public

Preferred

Name

Stigmast-5-ene-3beta,7-beta-diol

Role

alias

Source

HERB_v2

Preferred

Name

UNII-43TE8PG2TM

Role

alias

Source

HERB_v2

Preferred

Name

UNII-43TE8PG2TM

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

7a-hydroxysitosterol7beta-hydroxysitosterolHydroxysitosterolStigmast-5-ene-3beta,7alpha-diol凤梨;红桦皮;桦木皮;宽叶香蒲;宽叶香蒲 B;昆明鸡血藤;密花豆;药用甘蔗;异株荨麻FENG LI; HONG HUA PI; HUA MU PI;KUAN YE XIANG PU; KUN MING JI XUE TENG; MI HUA DOU; YAO YONG GAN ZHE; YI ZHU QIAN MAPineapple; Japanese White Birch Bark; Asian White Birch Bark; BroadIeaf CattaiI PoIIen;Diels Millettia; Suberect Spatholobus; Sugarcane ; Dioecious NettIe(-)-Stigmast-5-ene-3beta,7alpha-diol(3S,7S,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]phenanthrene-3,7-diol(3beta,7alpha)-stigmast-5-ene-3,7-diol14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5,9-diol15140-59-717-(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]phenanthrene-3,7-diol34427-61-743TE8PG2TM7-hydroxysitosterol7alpha-Hydroxysitosterol7beta-Hydroxy-beta-sitosterolAKOS032948536CHEBI:173037CHEBI:67594CHEBI:70531CHEMBL455367LMST01040258SCHEMBL6360492Stigmast-5-ene-3,7-diol, (3beta,7beta)-Stigmast-5-ene-3beta,7-beta-diolUNII-43TE8PG2TM

Cross References

Trusted external identifiers retained for this final record.

Cas

34427-61-7

Herb

HBIN013024HBIN013115HBIN029763HBIN029996HBIN044864

Npass

NPC28862NPC326623

Tcmid

109652034634524358113960241292

Tcmsp

MOL000465MOL004436MOL006296

Sym Map

SMIT01451SMIT03064SMIT06360SMIT07939

Tcm Id

3469

Pub Chem

123095691461586611618165318414

Tcmbank

TCMBANKIN051782TCMBANKIN060687

Etcm Ingredient

HydroxysitosterolIkshusterol

Itcmdb Generated

ITX-INGREDIENT-7FFA454EBD85ITX-INGREDIENT-871F04FF54BCITX-INGREDIENT-C214519E07A2ITX-INGREDIENT-CAD3D24AA7BA

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C29H50O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,22-27,30-31H,7-16H2,1-6H3InChI=1S/C29H50O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,22-27,30-31H,7-16H2,1-6H3/t19-,20-,22+,23-,24+,25+,26+,27+,28+,29-/m1/s1InChI=1S/C29H50O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,22-27,30-31H,7-16H2,1-6H3/t19-,20-,22+,23-,24+,25+,26-,27+,28+,29-/m1/s1

Mol Wt

430.7170000000003

Smiles

C1([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C(=C([H])[C@@]([H])(O[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])C([H])([H])[C@]([H])(C([H])([H])C([H ])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C4([H])[H])[C@@]34[H])C([H])([H])[C@]1([H])O[H]CCC(CCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C)C(C)C

Mol Log P

6.99560000000001

Version

v1,v2

In Ch Ikey

SXJVFYZNUGGHRG-GDDJFQTCSA-NSXJVFYZNUGGHRG-PZHNMUJHSA-NSXJVFYZNUGGHRG-UHFFFAOYSA-N

Ob Score

13.3425856713.34258613.34336.0128.996922926

Suppress

Tcm Name

凤梨;红桦皮;桦木皮;宽叶香蒲;宽叶香蒲 B;昆明鸡血藤;密花豆;药用甘蔗;异株荨麻

Tcm Name2

FENG LI; HONG HUA PI; HUA MU PI;KUAN YE XIANG PU; KUN MING JI XUE TENG; MI HUA DOU; YAO YONG GAN ZHE; YI ZHU QIAN MA

Mol2 Path

/TCM_database/2003_3d_all/4250.mol2

Reference

900, 1521

Num Hdonors

Tcm Name En

Pineapple; Japanese White Birch Bark; Asian White Birch Bark; BroadIeaf CattaiI PoIIen;Diels Millettia; Suberect Spatholobus; Sugarcane ; Dioecious NettIe

Drug Likeness

0.446

Num Hacceptors

Isomeric Smiles

CCC(CCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C)C(C)CCC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C)C(C)CCC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C)C(C)C

Molecule Weight

430.79

Canonical Smiles

CCC(CCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C)C(C)C

Herb Alias Names

14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5,9-diolCHEBI:173037LMST01040258AKOS032948536(-)-Stigmast-5-ene-3beta,7alpha-diol17-(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]phenanthrene-3,7-diol

Molecular Weight

430.380

Molecular Weight

430.71

Molecule Formula

C29H50O2

Molecular Formula

C29H50O2

Molecular Formula

C29H50O2

Molecular Formula

C29H50O2

Num Rotatable Bonds

Link Ingredient Id

1451.0

Fda Maximum Daily Dose (Fdamdd)

0.6690.807

Quantitative Estimate Of Drug Likeness（Qed）

0.446