IngredientID 8064

7,22,25-stigmastatrienol

C29H46O

Relationship Network

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Herb: 4Ingredient: 1Target: 5Links: 9

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 8064
Core Entity Id: 12135
Source Entity Count: 1
Preferred Name: 7,22,25-stigmastatrienol
Name En
Pubchem Id: 3662981
Smiles Canonical: CCC(C=CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C)C(=C)C
Molecular Formula: C29H46O
Molecular Weight: 410.6860
Inchikey: IMWBKGMKWXIXEQ-FXIAWGAOSA-N
Inchi: InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,20-23,25-27,30H,2,7,10,12-18H2,1,3-6H3/b9-8+/t20-,21-,22+,23+,25-,26+,27+,28+,29-/m1/s1
Isomeric Smiles: CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(=C)C
Cas Id
Ob Score
Mol Logp: 7.7209
Num H Donors: 1
Num H Acceptors: 1
Num Rotatable Bonds: 5
Drug Likeness: 0.4600
Polar Surface Area: 20.0000
Molecular Volume: 330.0000
Alogp: 7.0000

Names

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

Name

7,22,25-Stigmastatrienol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

7,22,25-Stigmastatrienol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

7,22,25-stigmastatrienol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

7,22,25-stigmastatrienol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

7,22,25-stigmastatrienol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(3S,5S,9R,10S,13R,14R,17R)-17-[(2R,3E,5R)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Role

alias

Source

itcmdb_public

Preferred

Name

(3S,5S,9R,10S,13R,14R,17R)-17-[(2R,3E,5R)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Role

alias

Source

HERB_v2

Preferred

Name

.DELTA.25-.alpha.-Spinasterol

Role

alias

Source

itcmdb_public

Preferred

Name

.DELTA.25-.alpha.-Spinasterol

Role

alias

Source

HERB_v2

Preferred

Name

14485-48-4

Role

alias

Source

itcmdb_public

Preferred

Name

14485-48-4

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:166818

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:166818

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID70415283

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID70415283

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N5062

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N5062

Role

alias

Source

HERB_v2

Preferred

Name

LMST01040138

Role

alias

Source

HERB_v2

Preferred

Name

LMST01040138

Role

alias

Source

itcmdb_public

Preferred

Name

NSC114518

Role

alias

Source

HERB_v2

Preferred

Name

NSC114518

Role

alias

Source

itcmdb_public

Preferred

Name

Stigmasta-7,22E,25-trien-3beta-ol

Role

alias

Source

HERB_v2

Preferred

Name

Stigmasta-7,22E,25-trien-3beta-ol

Role

alias

Source

itcmdb_public

Preferred

Name

(3S,5S,9R,10S,13R,14R,17R)-17-[(2R,3E,5S)-5-Ethyl-6-Methylhepta-3,6-Dien-2-Yl]-10,13-Dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Ol

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(3S,5S,9R,10S,13R,14R,17R)-17-[(2R,3E,5S)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(3s,5s,9r,10s,13r,14r,17r)-17-[(2r,3e,5s)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-ol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(3I(2),5I+/-,22E,24S)-Stigmasta-7,22,25-trien-3-ol

Role

alias

Source

HERB_v2

Preferred

Name

(3S,5S,9R,10S,13R,14R,17R)-17-[(1R,2E,4S)-4-ethyl-1,5-dimethyl-hexa-2,5-dienyl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Role

alias

Source

TCMBank

Preferred

Name

(3S,5S,9R,10S,13R,14R,17R)-17-[(2R,3E,5S)-5-ethyl-6-methyl-hepta-3,6-dien-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Role

alias

Source

TCMBank

Preferred

Name

34991-42-9

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID701258936

Role

alias

Source

HERB_v2

Preferred

Name

24S-ethyl 5 alpha-cholesta-7,22E,25-trien-3 beta-ol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

(3S,5S,9R,10S,13R,14R,17R)-17-[(2R,3E,5R)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.DELTA.25-.alpha.-Spinasterol14485-48-4CHEBI:166818DTXSID70415283HY-N5062LMST01040138NSC114518Stigmasta-7,22E,25-trien-3beta-ol(3S,5S,9R,10S,13R,14R,17R)-17-[(2R,3E,5S)-5-Ethyl-6-Methylhepta-3,6-Dien-2-Yl]-10,13-Dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Ol(3I(2),5I+/-,22E,24S)-Stigmasta-7,22,25-trien-3-ol(3S,5S,9R,10S,13R,14R,17R)-17-[(1R,2E,4S)-4-ethyl-1,5-dimethyl-hexa-2,5-dienyl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol(3S,5S,9R,10S,13R,14R,17R)-17-[(2R,3E,5S)-5-ethyl-6-methyl-hepta-3,6-dien-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol34991-42-9DTXSID70125893624S-ethyl 5 alpha-cholesta-7,22E,25-trien-3 beta-ol

Cross References

Trusted external identifiers retained for this final record.

Cas

14485-48-4

Herb

HBIN012880HBIN009674

Tcmid

20344

Tcmsp

MOL007885

Sym Map

SMIT17796SMIT09242

Pub Chem

3662981528365616058081

Tcmbank

TCMBANKIN016997TCMBANKIN005413TCMBANKIN007418

Etcm Ingredient

7,22,25-Stigmastatrienol(3S,5S,9R,10S,13R,14R,17R)-17-[(2R,3E,5S)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol24S-ethyl 5 alpha-cholesta-7,22E,25-trien-3 beta-ol

Itcmdb Generated

ITX-INGREDIENT-DB9F097516A6ITX-INGREDIENT-3380A83504B4ITX-INGREDIENT-057768A54207ITX-INGREDIENT-7FD1B17DDA58

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,20-23,25-27,30H,2,7,10,12-18H2,1,3-6H3/b9-8+/t20-,21-,22+,23+,25-,26+,27+,28+,29-/m1/s1

Mol Wt

410.6860000000003

Smiles

CCC(C=CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C)C(=C)C

37 Flag

C Count

Mol Log P

7.720900000000009

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

IMWBKGMKWXIXEQ-FXIAWGAOSA-N

Suppress

Tcm Name

南瓜子

Mol2 Path

/TCM_database/18.驱虫药(9-9)/南瓜子/3D/24S-ethyl 5 alpha-cholesta-7,22E,25-trien-3 beta-ol.mol2

Num Hdonors

Tcm Name En

Cucurbita moschata

Level1 Name

18.驱虫药(9-9)

Num H Donors

Drug Likeness

0.46

Num Hacceptors

Level1 Name En

worm-expelling medicinal

Isomeric Smiles

CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(=C)C

Molecule Weight

410.75

Num H Acceptors

Canonical Smiles

CCC(C=CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C)C(=C)C

Herb Alias Names

14485-48-4Stigmasta-7,22E,25-trien-3beta-ol(3S,5S,9R,10S,13R,14R,17R)-17-[(2R,3E,5R)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-olNSC114518DTXSID70415283.DELTA.25-.alpha.-SpinasterolCHEBI:166818HY-N5062LMST01040138

Molecular Weight

410.350

Molecular Volume

330

Molecular Weight

410.67

Molecular Formula

C29H46O

Molecular Formula

C29H46O

Molecular Formula

C29H46O

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.994

Quantitative Estimate Of Drug Likeness（Qed）

0.460