IngredientID 9601

Acroptilin

C19H23ClO7

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 9601
Core Entity Id: 13839
Source Entity Count: 1
Preferred Name: Acroptilin
Name En
Pubchem Id: 442140
Smiles Canonical: CC(CCl)(C(=O)OC1CC(=C)C2CC(C3(C2C4C1C(=C)C(=O)O4)CO3)O)O
Molecular Formula: C19H23ClO7
Molecular Weight: 398.8390
Inchikey: RFRUYYQMUJRBAN-LKUPFZQBSA-N
Inchi: InChI=1S/C19H23ClO7/c1-8-4-11(26-17(23)18(3,24)6-20)13-9(2)16(22)27-15(13)14-10(8)5-12(21)19(14)7-25-19/h10-15,21,24H,1-2,4-7H2,3H3/t10-,11-,12-,13+,14-,15-,18+,19-/m0/s1
Isomeric Smiles: C[C@@](CCl)(C(=O)O[C@H]1CC(=C)[C@@H]2C[C@@H]([C@]3([C@@H]2[C@@H]4[C@@H]1C(=C)C(=O)O4)CO3)O)O
Cas Id
Ob Score
Mol Logp: 0.7117
Num H Donors: 2
Num H Acceptors: 7
Num Rotatable Bonds: 3
Drug Likeness: 0.2370
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Acroptilin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Acroptilin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

acroptilin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

((3aR,4S,6aR,8S,9S,9aS,9bS)-8-hydroxy-3,6-dimethylidene-2-oxospiro(3a,4,5,6a,7,8,9a,9b-octahydroazuleno(4,5-b)furan-9,2'-oxirane)-4-yl) (2S)-3-chloro-2-hydroxy-2-methylpropanoate

Role

alias

Source

itcmdb_public

Preferred

Name

(3AR,4S,6ar,8S,9S,9as,9BR)-8-hydroxy-3,6-dimethylidene-2-oxo-decahydro-2H-spiro(azuleno(4,5-b)furan-9,2'-oxirane)-4-yl (2S)-3-chloro-2-hydroxy-2-methylpropanoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(3AR,4S,6ar,8S,9S,9as,9BR)-8-hydroxy-3,6-dimethylidene-2-oxo-decahydro-2H-spiro(azuleno(4,5-b)furan-9,2'-oxirane)-4-yl (2S)-3-chloro-2-hydroxy-2-methylpropanoic acid

Role

alias

Source

HERB_v2

Preferred

Name

(3aR,4S,6aR,8S,9S,9aS,9bS)-8-hydroxy-3,6-bis(methylidene)-2-oxodecahydro-2H-spiro(azuleno(4,5-b)furan-9,2'-oxiran)-4-yl (2S)-3-chloro-2-hydroxy-2-methylpropanoate

Role

alias

Source

itcmdb_public

Preferred

Name

(3aR,4S,6aR,8S,9S,9aS,9bS)-8-hydroxy-3,6-bis(methylidene)-2-oxodecahydro-2H-spiro[azuleno[4,5-b]furan-9,2'-oxiran]-4-yl (2S)-3-chloro-2-hydroxy-2-methylpropanoate

Role

alias

Source

HERB_v2

Preferred

Name

41787-75-1

Role

alias

Source

HERB_v2

Preferred

Name

41787-75-1

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:2439

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:2439

Role

alias

Source

HERB_v2

Preferred

Name

Chlorohyssopifolin C

Role

alias

Source

HERB_v2

Preferred

Name

Chlorohyssopifolin C

Role

alias

Source

itcmdb_public

Preferred

Name

[(3aR,4S,6aR,8S,9S,9aS,9bS)-8-hydroxy-3,6-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-4-yl] (2S)-3-chloro-2-hydroxy-2-methylpropanoate

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

((3aR,4S,6aR,8S,9S,9aS,9bS)-8-hydroxy-3,6-dimethylidene-2-oxospiro(3a,4,5,6a,7,8,9a,9b-octahydroazuleno(4,5-b)furan-9,2'-oxirane)-4-yl) (2S)-3-chloro-2-hydroxy-2-methylpropanoate(3AR,4S,6ar,8S,9S,9as,9BR)-8-hydroxy-3,6-dimethylidene-2-oxo-decahydro-2H-spiro(azuleno(4,5-b)furan-9,2'-oxirane)-4-yl (2S)-3-chloro-2-hydroxy-2-methylpropanoic acid(3aR,4S,6aR,8S,9S,9aS,9bS)-8-hydroxy-3,6-bis(methylidene)-2-oxodecahydro-2H-spiro(azuleno(4,5-b)furan-9,2'-oxiran)-4-yl (2S)-3-chloro-2-hydroxy-2-methylpropanoate(3aR,4S,6aR,8S,9S,9aS,9bS)-8-hydroxy-3,6-bis(methylidene)-2-oxodecahydro-2H-spiro[azuleno[4,5-b]furan-9,2'-oxiran]-4-yl (2S)-3-chloro-2-hydroxy-2-methylpropanoate41787-75-1CHEBI:2439Chlorohyssopifolin C[(3aR,4S,6aR,8S,9S,9aS,9bS)-8-hydroxy-3,6-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-4-yl] (2S)-3-chloro-2-hydroxy-2-methylpropanoate

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN014619

Npass

NPC123583

Tcmid

576

Tcm Id

243897173

Pub Chem

442140

Tcmbank

TCMBANKIN021466

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C19H23ClO7/c1-8-4-11(26-17(23)18(3,24)6-20)13-9(2)16(22)27-15(13)14-10(8)5-12(21)19(14)7-25-19/h10-15,21,24H,1-2,4-7H2,3H3/t10-,11-,12-,13+,14-,15-,18+,19-/m0/s1

Mol Wt

398.8390000000002

Smiles

CC(CCl)(C(=O)OC1CC(=C)C2CC(C3(C2C4C1C(=C)C(=O)O4)CO3)O)O

Mol Log P

0.7116999999999998

In Ch Ikey

RFRUYYQMUJRBAN-LKUPFZQBSA-N

Num Hdonors

Drug Likeness

0.237

Num Hacceptors

Isomeric Smiles

C[C@@](CCl)(C(=O)O[C@H]1CC(=C)[C@@H]2C[C@@H]([C@]3([C@@H]2[C@@H]4[C@@H]1C(=C)C(=O)O4)CO3)O)O

Canonical Smiles

CC(CCl)(C(=O)OC1CC(=C)C2CC(C3(C2C4C1C(=C)C(=O)O4)CO3)O)O

Herb Alias Names

Chlorohyssopifolin CCHEBI:2439[(3aR,4S,6aR,8S,9S,9aS,9bS)-8-hydroxy-3,6-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-4-yl] (2S)-3-chloro-2-hydroxy-2-methylpropanoate(3aR,4S,6aR,8S,9S,9aS,9bS)-8-hydroxy-3,6-bis(methylidene)-2-oxodecahydro-2H-spiro[azuleno[4,5-b]furan-9,2'-oxiran]-4-yl (2S)-3-chloro-2-hydroxy-2-methylpropanoate41787-75-1((3aR,4S,6aR,8S,9S,9aS,9bS)-8-hydroxy-3,6-dimethylidene-2-oxospiro(3a,4,5,6a,7,8,9a,9b-octahydroazuleno(4,5-b)furan-9,2'-oxirane)-4-yl) (2S)-3-chloro-2-hydroxy-2-methylpropanoate(3AR,4S,6ar,8S,9S,9as,9BR)-8-hydroxy-3,6-dimethylidene-2-oxo-decahydro-2H-spiro(azuleno(4,5-b)furan-9,2'-oxirane)-4-yl (2S)-3-chloro-2-hydroxy-2-methylpropanoic acid(3AR,4S,6ar,8S,9S,9as,9BR)-8-hydroxy-3,6-dimethylidene-2-oxo-decahydro-2H-spiro[azuleno[4,5-b]furan-9,2'-oxirane]-4-yl (2S)-3-chloro-2-hydroxy-2-methylpropanoic acid(3aR,4S,6aR,8S,9S,9aS,9bS)-8-hydroxy-3,6-bis(methylidene)-2-oxodecahydro-2H-spiro(azuleno(4,5-b)furan-9,2'-oxiran)-4-yl (2S)-3-chloro-2-hydroxy-2-methylpropanoate

Molecular Weight

398.8 g/mol

Molecular Formula

C19H23ClO7

Molecular Formula

C19H23ClO7

Num Rotatable Bonds