IngredientID 3159

Inulicin

C17H24O5

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Herb: 5Ingredient: 1Target: 10Links: 15

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 3159
Core Entity Id: 6698
Source Entity Count: 1
Preferred Name: Inulicin
Name En
Pubchem Id: 137704913
Smiles Canonical: CC1=C(C(C2C(C1)OC(=O)C2=C)O)C(C)CCCOC(=O)C
Molecular Formula: C17H24O5
Molecular Weight: 308.3740
Inchikey: QKUFZFLZBUSEHN-QWDJMXPQSA-N
Inchi: InChI=1S/C17H24O5/c1-9(6-5-7-21-12(4)18)14-10(2)8-13-15(16(14)19)11(3)17(20)22-13/h9,13,15-16,19H,3,5-8H2,1-2,4H3/t9-,13+,15+,16+/m0/s1
Isomeric Smiles: CC1=C(C([C@@H]2[C@H](C1)OC(=O)C2=C)O)C(C)CCCOC(=O)C
Cas Id: 33627-41-7
Ob Score: 30.1230
Mol Logp: 2.1447
Num H Donors: 1
Num H Acceptors: 5
Num Rotatable Bonds: 5
Drug Likeness: 0.3640
Polar Surface Area: 72.8000
Molecular Volume
Alogp

Names

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

Name

3-[(3As,4R,5R,8Ar)-4-Hydroxy-5,7-Dimethyl-3-Methylene-2-Oxo-4,5,8,8A-Tetrahydro-3Ah-Cyclohepta[B]Furan-6-Yl]Propyl Acetate

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

1,6-dihydroxy-1,10-seco-5(10),11(13)-eudesmadien-12,8-olide; (4ξ,6beta,8beta)-form,1-ac

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

1,6-dihydroxy-1,10-seco-5(10),11(13)-eudesmadien-12,8-olide; (4ξ,6beta,8beta)-form,1-ac

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

3-[(3As,4R,5R,8Ar)-4-Hydroxy-5,7-Dimethyl-3-Methylene-2-Oxo-4,5,8,8A-Tetrahydro-3Ah-Cyclohepta[B]Furan-6-Yl]Propyl Acetate

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

3-[(3aS,4R,5R,8aR)-4-hydroxy-5,7-dimethyl-3-methylene-2-oxo-4,5,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl]propyl acetate

Role

preferred

Source

TCMBank

Preferred

Yes

Name

3-[(3as,4r,5r,8ar)-4-hydroxy-5,7-dimethyl-3-methylene-2-oxo-4,5,8,8a-tetrahydro-3ah-cyclohepta[b]furan-6-yl]propyl acetate

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

3-[(3as,4r,5r,8ar)-4-hydroxy-5,7-dimethyl-3-methylene-2-oxo-4,5,8,8a-tetrahydro-3ah-cyclohepta[b]furan-6-yl]propyl acetate

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Inulicin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Inulicin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Inulicin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Inulicin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

inulicin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(S)-4-((3aS,4S,7aR)-4-Hydroxy-6-methyl-3-methylene-2-oxo-2,3,3a,4,7,7a-hexahydrobenzofuran-5-yl)pentyl acetate

Role

alias

Source

itcmdb_public

Preferred

Name

(S)-4-((3aS,4S,7aR)-4-Hydroxy-6-methyl-3-methylene-2-oxo-2,3,3a,4,7,7a-hexahydrobenzofuran-5-yl)pentyl acetate

Role

alias

Source

HERB_v2

Preferred

Name

1-O-Acetylbritannilactone

Role

alias

Source

itcmdb_public

Preferred

Name

1-O-Acetylbritannilactone

Role

alias

Source

HERB_v2

Preferred

Name

2H-Cyclohepta(b)furan-2-one, 3,3a,4,5,8,8a-hexahydro-4-hydroxy-6-(3-hydroxypropyl)-5,7-dimethyl-3-methylene-, 6-acetate, (+)-

Role

alias

Source

itcmdb_public

Preferred

Name

2H-Cyclohepta(b)furan-2-one, 3,3a,4,5,8,8a-hexahydro-4-hydroxy-6-(3-hydroxypropyl)-5,7-dimethyl-3-methylene-, 6-acetate, (+)-

Role

alias

Source

HERB_v2

Preferred

Name

3-[(3aS,4R,5R,8aR)-4-hydroxy-5,7-dimethyl-3-methylidene-2-oxo-4,5,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl]propyl acetate

Role

alias

Source

TCMBank

Preferred

Name

3-[(3aS,4R,5R,8aR)-4-hydroxy-5,7-dimethyl-3-methylidene-2-oxo-4,5,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl]propyl ethanoate

Role

alias

Source

TCMBank

Preferred

Name

33627-41-7

Role

alias

Source

itcmdb_public

Preferred

Name

33627-41-7

Role

alias

Source

HERB_v2

Preferred

Name

33627-41-7

Role

alias

Source

TCMBank

Preferred

Name

5-18-03-00024 (Beilstein Handbook Reference)

Role

alias

Source

HERB_v2

Preferred

Name

5-18-03-00024 (Beilstein Handbook Reference)

Role

alias

Source

itcmdb_public

Preferred

Name

AC1L9CIK

Role

alias

Source

TCMBank

Preferred

Name

BRN 1292533

Role

alias

Source

HERB_v2

Preferred

Name

BRN 1292533

Role

alias

Source

itcmdb_public

Preferred

Name

Britannilactone 1-O-acetate

Role

alias

Source

HERB_v2

Preferred

Name

Britannilactone 1-O-acetate

Role

alias

Source

itcmdb_public

Preferred

Name

C09483

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:5942

Role

alias

Source

TCMBank

Preferred

Name

DTXSID90904841

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID90904841

Role

alias

Source

HERB_v2

Preferred

Name

Inulicin

Role

alias

Source

TCMBank

Preferred

Name

acetic acid 3-[(3aS,4R,5R,8aR)-4-hydroxy-2-keto-5,7-dimethyl-3-methylene-4,5,8,8a-tetrahydro-3aH-cyclohepta[d]furan-6-yl]propyl ester

Role

alias

Source

TCMBank

Preferred

Name

acetic acid 3-[(3aS,4R,5R,8aR)-4-hydroxy-5,7-dimethyl-3-methylene-2-oxo-4,5,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl]propyl ester

Role

alias

Source

TCMBank

Preferred

Name

monoacetylbritannilactone

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

3-[(3As,4R,5R,8Ar)-4-Hydroxy-5,7-Dimethyl-3-Methylene-2-Oxo-4,5,8,8A-Tetrahydro-3Ah-Cyclohepta[B]Furan-6-Yl]Propyl Acetate1,6-dihydroxy-1,10-seco-5(10),11(13)-eudesmadien-12,8-olide; (4ξ,6beta,8beta)-form,1-ac(S)-4-((3aS,4S,7aR)-4-Hydroxy-6-methyl-3-methylene-2-oxo-2,3,3a,4,7,7a-hexahydrobenzofuran-5-yl)pentyl acetate1-O-Acetylbritannilactone2H-Cyclohepta(b)furan-2-one, 3,3a,4,5,8,8a-hexahydro-4-hydroxy-6-(3-hydroxypropyl)-5,7-dimethyl-3-methylene-, 6-acetate, (+)-3-[(3aS,4R,5R,8aR)-4-hydroxy-5,7-dimethyl-3-methylidene-2-oxo-4,5,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl]propyl acetate3-[(3aS,4R,5R,8aR)-4-hydroxy-5,7-dimethyl-3-methylidene-2-oxo-4,5,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl]propyl ethanoate33627-41-75-18-03-00024 (Beilstein Handbook Reference)AC1L9CIKBRN 1292533Britannilactone 1-O-acetateC09483CHEBI:5942DTXSID90904841acetic acid 3-[(3aS,4R,5R,8aR)-4-hydroxy-2-keto-5,7-dimethyl-3-methylene-4,5,8,8a-tetrahydro-3aH-cyclohepta[d]furan-6-yl]propyl esteracetic acid 3-[(3aS,4R,5R,8aR)-4-hydroxy-5,7-dimethyl-3-methylene-2-oxo-4,5,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl]propyl estermonoacetylbritannilactone

Cross References

Trusted external identifiers retained for this final record.

Cas

33627-41-7

Herb

HBIN001861HBIN007154HBIN030232

Npass

NPC9851

Tcmid

11108

Tcmsp

MOL004089MOL004090

Sym Map

SMIT00553SMIT06066

Tcm Id

212079487

Pub Chem

13770491344226375528891

Tcmbank

TCMBANKIN017267TCMBANKIN032576

Etcm Ingredient

Inulicin

Itcmdb Generated

ITX-INGREDIENT-F1F6E3471EE2

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C17H24O5/c1-9(6-5-7-21-12(4)18)14-10(2)8-13-15(16(14)19)11(3)17(20)22-13/h9,13,15-16,19H,3,5-8H2,1-2,4H3/t9-,13+,15+,16+/m0/s1InChI=1S/C17H24O5/c1-9(6-5-7-21-12(4)18)14-10(2)8-13-15(16(14)19)11(3)17(20)22-13/h9,13,15-16,19H,3,5-8H2,1-2,4H3/t9?,13-,15-,16?/m0/s1

Mol Wt

308.374

Cas Id

33627-41-7

Smiles

CC1=C(C(C2C(C1)OC(=O)C2=C)O)C(C)CCCOC(=O)CCC1C(C2C(CC(=C1CCCOC(=O)C)C)OC(=O)C2=C)O

Mol Log P

2.1447

Version

v1,v2

In Ch Ikey

QKUFZFLZBUSEHN-CZLJMHDISA-NQKUFZFLZBUSEHN-QWDJMXPQSA-N

Ob Score

30.12330.12312330.1231233473.35166973.3516690173.352

Suppress

Num Hdonors

Drug Likeness

0.364

Num Hacceptors

Isomeric Smiles

CC1=C(C([C@@H]2[C@H](C1)OC(=O)C2=C)O)C(C)CCCOC(=O)CCC1=C([C@H]([C@H]2[C@@H](C1)OC(=O)C2=C)O)[C@@H](C)CCCOC(=O)C

Molecule Weight

308.41

Canonical Smiles

CC1=C(C(C2C(C1)OC(=O)C2=C)O)C(C)CCCOC(=O)C

Molecular Weight

308.160

Molecular Weight

308.37

Molecule Formula

C17H24O5

Molecular Formula

C17H24O5

Molecular Formula

C17H24O5

Molecular Formula

C17H24O5

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.220

Quantitative Estimate Of Drug Likeness（Qed）

0.373