IngredientID 31736

Repin

C19H22O7

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 31736
Core Entity Id: 38464
Source Entity Count: 1
Preferred Name: Repin
Name En
Pubchem Id: 91567
Smiles Canonical: CC1(CO1)C(=O)OC2CC(=C)C3CC(C4(C3C5C2C(=C)C(=O)O5)CO4)O
Molecular Formula: C19H22O7
Molecular Weight: 362.3780
Inchikey: HQZJODBJOBTCPI-VHCPEVEQSA-N
Inchi: InChI=1S/C19H22O7/c1-8-4-11(25-17(22)18(3)6-23-18)13-9(2)16(21)26-15(13)14-10(8)5-12(20)19(14)7-24-19/h10-15,20H,1-2,4-7H2,3H3/t10-,11-,12+,13+,14+,15+,18-,19-/m0/s1
Isomeric Smiles: C[C@]1(CO1)C(=O)O[C@H]2CC(=C)[C@@H]3C[C@H]([C@]4([C@H]3[C@H]5[C@@H]2C(=C)C(=O)O5)CO4)O
Cas Id
Ob Score
Mol Logp: 0.5108
Num H Donors: 1
Num H Acceptors: 7
Num Rotatable Bonds: 2
Drug Likeness: 0.3310
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Repin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Repin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Repin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

repin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

((3aR,4S,6aR,8R,9S,9aR,9bR)-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)-2-methyloxirane-2-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Name

(3AS,4S,6ar,8S,9R,9as,9BS)-8-hydroxy-3,6-dimethylidene-2-oxo-decahydro-2H-spiro(azuleno(4,5-b)furan-9,2'-oxirane)-4-yl (2S)-2-methyloxirane-2-carboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

(3AS,4S,6ar,8S,9R,9as,9BS)-8-hydroxy-3,6-dimethylidene-2-oxo-decahydro-2H-spiro[azuleno[4,5-b]furan-9,2'-oxirane]-4-yl (2S)-2-methyloxirane-2-carboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

11024-67-2

Role

alias

Source

HERB_v2

Preferred

Name

11024-67-2

Role

alias

Source

itcmdb_public

Preferred

Name

DTXCID001326580

Role

alias

Source

HERB_v2

Preferred

Name

DTXCID001326580

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID40897158

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID40897158

Role

alias

Source

itcmdb_public

Preferred

Name

NS00075446

Role

alias

Source

HERB_v2

Preferred

Name

NS00075446

Role

alias

Source

itcmdb_public

Preferred

Name

Oxiranecarboxylic acid, 2-methyl-, decahydro-8-hydroxy-3,6-bis(methylene)-2-oxospiro(azuleno(4,5-b)furan-9(2H),2'-oxiran)-4-yl ester, (3aR-(3aalpha,4alpha(S*),6aalpha,8beta,9alpha,9aalpha,9bbeta))-

Role

alias

Source

HERB_v2

Preferred

Name

Oxiranecarboxylic acid, 2-methyl-, decahydro-8-hydroxy-3,6-bis(methylene)-2-oxospiro(azuleno(4,5-b)furan-9(2H),2'-oxiran)-4-yl ester, (3aR-(3aalpha,4alpha(S*),6aalpha,8beta,9alpha,9aalpha,9bbeta))-

Role

alias

Source

itcmdb_public

Preferred

Name

[(3aR,4S,6aR,8R,9S,9aR,9bR)-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)-2-methyloxirane-2-carboxylate

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

((3aR,4S,6aR,8R,9S,9aR,9bR)-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)-2-methyloxirane-2-carboxylate(3AS,4S,6ar,8S,9R,9as,9BS)-8-hydroxy-3,6-dimethylidene-2-oxo-decahydro-2H-spiro(azuleno(4,5-b)furan-9,2'-oxirane)-4-yl (2S)-2-methyloxirane-2-carboxylic acid(3AS,4S,6ar,8S,9R,9as,9BS)-8-hydroxy-3,6-dimethylidene-2-oxo-decahydro-2H-spiro[azuleno[4,5-b]furan-9,2'-oxirane]-4-yl (2S)-2-methyloxirane-2-carboxylic acid11024-67-2DTXCID001326580DTXSID40897158NS00075446Oxiranecarboxylic acid, 2-methyl-, decahydro-8-hydroxy-3,6-bis(methylene)-2-oxospiro(azuleno(4,5-b)furan-9(2H),2'-oxiran)-4-yl ester, (3aR-(3aalpha,4alpha(S*),6aalpha,8beta,9alpha,9aalpha,9bbeta))-[(3aR,4S,6aR,8R,9S,9aR,9bR)-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)-2-methyloxirane-2-carboxylate

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN042087

Tcmid

18612

Tcm Id

114023772

Pub Chem

91567

Tcmbank

TCMBANKIN027917

Etcm Ingredient

Repin

Itcmdb Generated

ITX-INGREDIENT-4C84CAD8E504

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C19H22O7/c1-8-4-11(25-17(22)18(3)6-23-18)13-9(2)16(21)26-15(13)14-10(8)5-12(20)19(14)7-24-19/h10-15,20H,1-2,4-7H2,3H3/t10-,11-,12+,13+,14+,15+,18-,19-/m0/s1

Mol Wt

362.3780000000002

Smiles

CC1(CO1)C(=O)OC2CC(=C)C3CC(C4(C3C5C2C(=C)C(=O)O5)CO4)O

Mol Log P

0.5107999999999995

In Ch Ikey

HQZJODBJOBTCPI-VHCPEVEQSA-N

Num Hdonors

Drug Likeness

0.331

Num Hacceptors

Isomeric Smiles

C[C@]1(CO1)C(=O)O[C@H]2CC(=C)[C@@H]3C[C@H]([C@]4([C@H]3[C@H]5[C@@H]2C(=C)C(=O)O5)CO4)O

Canonical Smiles

CC1(CO1)C(=O)OC2CC(=C)C3CC(C4(C3C5C2C(=C)C(=O)O5)CO4)O

Herb Alias Names

[(3aR,4S,6aR,8R,9S,9aR,9bR)-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)-2-methyloxirane-2-carboxylate11024-67-2DTXSID40897158Oxiranecarboxylic acid, 2-methyl-, decahydro-8-hydroxy-3,6-bis(methylene)-2-oxospiro(azuleno(4,5-b)furan-9(2H),2'-oxiran)-4-yl ester, (3aR-(3aalpha,4alpha(S*),6aalpha,8beta,9alpha,9aalpha,9bbeta))-((3aR,4S,6aR,8R,9S,9aR,9bR)-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)-2-methyloxirane-2-carboxylate(3AS,4S,6ar,8S,9R,9as,9BS)-8-hydroxy-3,6-dimethylidene-2-oxo-decahydro-2H-spiro(azuleno(4,5-b)furan-9,2'-oxirane)-4-yl (2S)-2-methyloxirane-2-carboxylic acid(3AS,4S,6ar,8S,9R,9as,9BS)-8-hydroxy-3,6-dimethylidene-2-oxo-decahydro-2H-spiro[azuleno[4,5-b]furan-9,2'-oxirane]-4-yl (2S)-2-methyloxirane-2-carboxylic acidDTXCID001326580NS00075446

Molecular Weight

362.140

Molecular Weight

362.4 g/mol

Molecular Formula

C19H22O7

Molecular Formula

C19H22O7

Molecular Formula

C19H22O7

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.877

Quantitative Estimate Of Drug Likeness（Qed）

0.331