IngredientID 34081

Strigol

C19H22O6

Relationship Network

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Herb: 3Ingredient: 1Target: 1Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 34081
Core Entity Id: 41077
Source Entity Count: 1
Preferred Name: Strigol
Name En
Pubchem Id: 5281396
Smiles Canonical: CC1=CC(OC1=O)OC=C2C3CC4=C(C3OC2=O)C(CCC4O)(C)C
Molecular Formula: C19H22O6
Molecular Weight: 346.3790
Inchikey: VOFXXOPWCBSPAA-KCNJUGRMSA-N
Inchi: InChI=1S/C19H22O6/c1-9-6-14(24-17(9)21)23-8-12-10-7-11-13(20)4-5-19(2,3)15(11)16(10)25-18(12)22/h6,8,10,13-14,16,20H,4-5,7H2,1-3H3/b12-8+/t10-,13+,14-,16+/m1/s1
Isomeric Smiles: CC1=C[C@@H](OC1=O)O/C=C/2\[C@H]3CC4=C([C@H]3OC2=O)C(CC[C@@H]4O)(C)C
Cas Id
Ob Score
Mol Logp: 2.1389
Num H Donors: 1
Num H Acceptors: 6
Num Rotatable Bonds: 2
Drug Likeness: 0.3570
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Strigol

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Strigol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Strigol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Strigol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Strigol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Strigol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

陆地棉

Role

TCM_name

Source

TCMBank

Preferred

Name

LU DI MIAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Upland Cotton

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(+)-strigol

Role

alias

Source

HERB_v2

Preferred

Name

(+)-strigol

Role

alias

Source

itcmdb_public

Preferred

Name

(+)-strigol

Role

alias

Source

TCMBank

Preferred

Name

(3E,3aR,5S,8bS)-5-hydroxy-8,8-dimethyl-3-({[(2R)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]oxy}methylene)-3,3a,4,5,6,7,8,8b-octahydro-2H-indeno[1,2-b]furan-2-one

Role

alias

Source

TCMBank

Preferred

Name

(3E,3aR,5S,8bS)-5-hydroxy-8,8-dimethyl-3-({[(2R)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]oxy}methylene)-3,3a,4,5,6,7,8,8b-octahydro-2H-indeno[1,2-b]furan-2-one

Role

alias

Source

HERB_v2

Preferred

Name

(3E,3aR,5S,8bS)-5-hydroxy-8,8-dimethyl-3-({[(2R)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]oxy}methylene)-3,3a,4,5,6,7,8,8b-octahydro-2H-indeno[1,2-b]furan-2-one

Role

alias

Source

SymMap_v2

Preferred

Name

(3E,3aR,5S,8bS)-5-hydroxy-8,8-dimethyl-3-({[(2R)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]oxy}methylene)-3,3a,4,5,6,7,8,8b-octahydro-2H-indeno[1,2-b]furan-2-one

Role

alias

Source

itcmdb_public

Preferred

Name

(3E,3aR,5S,8bS)-5-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one

Role

alias

Source

TCMBank

Preferred

Name

(3E,3aR,5S,8bS)-5-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one

Role

alias

Source

SymMap_v2

Preferred

Name

(3E,3aR,5S,8bS)-5-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one

Role

alias

Source

HERB_v2

Preferred

Name

(3E,3aR,5S,8bS)-5-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one

Role

alias

Source

itcmdb_public

Preferred

Name

11017-56-4

Role

alias

Source

SymMap_v2

Preferred

Name

11017-56-4

Role

alias

Source

TCMBank

Preferred

Name

11017-56-4

Role

alias

Source

itcmdb_public

Preferred

Name

11017-56-4

Role

alias

Source

HERB_v2

Preferred

Name

2H-Indeno(1,2-b)furan-2-one, 3-((((2R)-2,5-dihydro-4-methyl-5-oxo-2-furanyl)oxy)methylene)-3,3a,4,5,6,7,8,8b-octahydro-5-hydroxy-8,8-dimethyl-, (3E,3aR,5S,8bS)-

Role

alias

Source

TCMBank

Preferred

Name

2H-Indeno(1,2-b)furan-2-one, 3-((((2R)-2,5-dihydro-4-methyl-5-oxo-2-furanyl)oxy)methylene)-3,3a,4,5,6,7,8,8b-octahydro-5-hydroxy-8,8-dimethyl-, (3E,3aR,5S,8bS)-

Role

alias

Source

SymMap_v2

Preferred

Name

2H-Indeno(1,2-b)furan-2-one, 3-(((2,5-dihydro-4-methyl-5-oxo-2-furanyl)oxy)methylene)-3,3a,4,5,7,8,8b-octahydro-5-hydroxy-8,8-dimethyl-, (3aR-(3E(R*),3aalpha,5beta,8balpha))-

Role

alias

Source

TCMBank

Preferred

Name

2H-Indeno(1,2-b)furan-2-one, 3-(((2,5-dihydro-4-methyl-5-oxo-2-furanyl)oxy)methylene)-3,3a,4,5,7,8,8b-octahydro-5-hydroxy-8,8-dimethyl-, (3aR-(3E(R*),3aalpha,5beta,8balpha))-

Role

alias

Source

SymMap_v2

Preferred

Name

7I81Q4NS29

Role

alias

Source

TCMBank

Preferred

Name

7I81Q4NS29

Role

alias

Source

HERB_v2

Preferred

Name

7I81Q4NS29

Role

alias

Source

SymMap_v2

Preferred

Name

7I81Q4NS29

Role

alias

Source

itcmdb_public

Preferred

Name

AC1NQYET

Role

alias

Source

SymMap_v2

Preferred

Name

AC1NQYET

Role

alias

Source

TCMBank

Preferred

Name

C09190

Role

alias

Source

TCMBank

Preferred

Name

C09190

Role

alias

Source

SymMap_v2

Preferred

Name

CHEBI:9290

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:9290

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:9290

Role

alias

Source

SymMap_v2

Preferred

Name

CHEBI:9290

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL2270918

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL2270918

Role

alias

Source

SymMap_v2

Preferred

Name

DTXSID8074449

Role

alias

Source

SymMap_v2

Preferred

Name

DTXSID8074449

Role

alias

Source

TCMBank

Preferred

Name

DTXSID8074449

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID8074449

Role

alias

Source

HERB_v2

Preferred

Name

MolPort-042-644-282

Role

alias

Source

TCMBank

Preferred

Name

MolPort-042-644-282

Role

alias

Source

SymMap_v2

Preferred

Name

SCHEMBL121895

Role

alias

Source

SymMap_v2

Preferred

Name

SCHEMBL121895

Role

alias

Source

TCMBank

Preferred

Name

STRIGOL [MI]

Role

alias

Source

HERB_v2

Preferred

Name

STRIGOL [MI]

Role

alias

Source

itcmdb_public

Preferred

Name

Strigol

Role

alias

Source

SymMap_v2

Preferred

Name

UNII-7I81Q4NS29

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-7I81Q4NS29

Role

alias

Source

HERB_v2

Preferred

Name

UNII-7I81Q4NS29

Role

alias

Source

SymMap_v2

Preferred

Name

UNII-7I81Q4NS29

Role

alias

Source

TCMBank

Preferred

Name

VOFXXOPWCBSPAA-KCNJUGRMSA-N

Role

alias

Source

TCMBank

Preferred

Name

VOFXXOPWCBSPAA-KCNJUGRMSA-N

Role

alias

Source

SymMap_v2

Preferred

Name

ZINC4097950

Role

alias

Source

SymMap_v2

Preferred

Name

ZINC4097950

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

陆地棉LU DI MIANUpland Cotton(+)-strigol(3E,3aR,5S,8bS)-5-hydroxy-8,8-dimethyl-3-({[(2R)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]oxy}methylene)-3,3a,4,5,6,7,8,8b-octahydro-2H-indeno[1,2-b]furan-2-one(3E,3aR,5S,8bS)-5-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one11017-56-42H-Indeno(1,2-b)furan-2-one, 3-((((2R)-2,5-dihydro-4-methyl-5-oxo-2-furanyl)oxy)methylene)-3,3a,4,5,6,7,8,8b-octahydro-5-hydroxy-8,8-dimethyl-, (3E,3aR,5S,8bS)-2H-Indeno(1,2-b)furan-2-one, 3-(((2,5-dihydro-4-methyl-5-oxo-2-furanyl)oxy)methylene)-3,3a,4,5,7,8,8b-octahydro-5-hydroxy-8,8-dimethyl-, (3aR-(3E(R*),3aalpha,5beta,8balpha))-7I81Q4NS29AC1NQYETC09190CHEBI:9290CHEMBL2270918DTXSID8074449MolPort-042-644-282SCHEMBL121895STRIGOL [MI]UNII-7I81Q4NS29VOFXXOPWCBSPAA-KCNJUGRMSA-NZINC4097950

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN044980

Npass

NPC153095

Tcmid

20376

Sym Map

SMIT17806

Pub Chem

5281396

Tcmbank

TCMBANKIN041807

Etcm Ingredient

Strigol

Itcmdb Generated

ITX-INGREDIENT-B544917E4F0A

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C19H22O6/c1-9-6-14(24-17(9)21)23-8-12-10-7-11-13(20)4-5-19(2,3)15(11)16(10)25-18(12)22/h6,8,10,13-14,16,20H,4-5,7H2,1-3H3/b12-8+/t10-,13+,14-,16+/m1/s1

Mol Wt

346.3790000000001

Mol Log P

2.1389

Version

v1,v2

In Ch Ikey

VOFXXOPWCBSPAA-KCNJUGRMSA-N

Suppress

Tcm Name

陆地棉

Tcm Name2

LU DI MIAN

Mol2 Path

/TCM_database/2007_3d_all/20392.mol2

Reference

658

Num Hdonors

Tcm Name En

Upland Cotton

Drug Likeness

0.357

Num Hacceptors

Isomeric Smiles

CC1=C[C@@H](OC1=O)O/C=C/2\[C@H]3CC4=C([C@H]3OC2=O)C(CC[C@@H]4O)(C)C

Canonical Smiles

CC1=CC(OC1=O)OC=C2C3CC4=C(C3OC2=O)C(CCC4O)(C)C

Herb Alias Names

(+)-strigol11017-56-4CHEBI:9290UNII-7I81Q4NS297I81Q4NS29STRIGOL [MI]DTXSID8074449(3E,3aR,5S,8bS)-5-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one(3E,3aR,5S,8bS)-5-hydroxy-8,8-dimethyl-3-({[(2R)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]oxy}methylene)-3,3a,4,5,6,7,8,8b-octahydro-2H-indeno[1,2-b]furan-2-one

Molecular Weight

346.140

Molecular Weight

346.4 g/mol

Molecular Formula

C19H22O6

Molecular Formula

C19H22O6

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.850

Quantitative Estimate Of Drug Likeness（Qed）

0.370