IngredientID 9871

Aguerin b

C19H22O5

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 9871
Core Entity Id: 14140
Source Entity Count: 1
Preferred Name: Aguerin b
Name En
Pubchem Id: 155102
Smiles Canonical: CC(=C)C(=O)OC1CC(=C)C2CC(C(=C)C2C3C1C(=C)C(=O)O3)O
Molecular Formula: C19H22O5
Molecular Weight: 330.3800
Inchikey: ZGDWDAMVZDRRQA-NQLMQOPMSA-N
Inchi: InChI=1S/C19H22O5/c1-8(2)18(21)23-14-6-9(3)12-7-13(20)10(4)15(12)17-16(14)11(5)19(22)24-17/h12-17,20H,1,3-7H2,2H3/t12-,13-,14-,15-,16+,17+/m0/s1
Isomeric Smiles: CC(=C)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@@H](C(=C)[C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)O
Cas Id
Ob Score
Mol Logp: 2.0852
Num H Donors: 1
Num H Acceptors: 5
Num Rotatable Bonds: 2
Drug Likeness: 0.4770
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Aguerin b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Aguerin b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

aguerin B

Role

preferred

Source

TCMBank

Preferred

Yes

Name

2-Propenoic acid, 2-methyl-, (3aR,4S,6aR,8S,9aR,9bR)-dodecahydro-8-hydroxy-3,6,9-tris(methylene)-2-oxoazuleno(4,5-b)furan-4-yl ester

Role

alias

Source

HERB_v2

Preferred

Name

2-Propenoic acid, 2-methyl-, (3aR,4S,6aR,8S,9aR,9bR)-dodecahydro-8-hydroxy-3,6,9-tris(methylene)-2-oxoazuleno(4,5-b)furan-4-yl ester

Role

alias

Source

itcmdb_public

Preferred

Name

4'-Deoxycynaropicrin

Role

alias

Source

HERB_v2

Preferred

Name

4'-Deoxycynaropicrin

Role

alias

Source

itcmdb_public

Preferred

Name

68370-45-6

Role

alias

Source

itcmdb_public

Preferred

Name

68370-45-6

Role

alias

Source

HERB_v2

Preferred

Name

8-Hydroxy-3,6,9-trimethylidene-2-oxododecahydroazuleno[4,5-b]furan-4-yl 2-methylprop-2-enoate

Role

alias

Source

itcmdb_public

Preferred

Name

8-Hydroxy-3,6,9-trimethylidene-2-oxododecahydroazuleno[4,5-b]furan-4-yl 2-methylprop-2-enoate

Role

alias

Source

HERB_v2

Preferred

Name

Arguerin B

Role

alias

Source

itcmdb_public

Preferred

Name

Arguerin B

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL520721

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL520721

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID20987920

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID20987920

Role

alias

Source

itcmdb_public

Preferred

Name

[(3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate

Role

alias

Source

HERB_v2

Preferred

Name

[(3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

2-Propenoic acid, 2-methyl-, (3aR,4S,6aR,8S,9aR,9bR)-dodecahydro-8-hydroxy-3,6,9-tris(methylene)-2-oxoazuleno(4,5-b)furan-4-yl ester4'-Deoxycynaropicrin68370-45-68-Hydroxy-3,6,9-trimethylidene-2-oxododecahydroazuleno[4,5-b]furan-4-yl 2-methylprop-2-enoateArguerin BCHEMBL520721DTXSID20987920[(3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN014919

Npass

NPC207114

Tcmid

32709

Pub Chem

155102

Tcmbank

TCMBANKIN014306

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C19H22O5/c1-8(2)18(21)23-14-6-9(3)12-7-13(20)10(4)15(12)17-16(14)11(5)19(22)24-17/h12-17,20H,1,3-7H2,2H3/t12-,13-,14-,15-,16+,17+/m0/s1

Mol Wt

330.3800000000001

Smiles

CC(=C)C(=O)OC1CC(=C)C2CC(C(=C)C2C3C1C(=C)C(=O)O3)O

Mol Log P

2.0852

In Ch Ikey

ZGDWDAMVZDRRQA-NQLMQOPMSA-N

Num Hdonors

Drug Likeness

0.477

Num Hacceptors

Isomeric Smiles

CC(=C)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@@H](C(=C)[C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)O

Canonical Smiles

CC(=C)C(=O)OC1CC(=C)C2CC(C(=C)C2C3C1C(=C)C(=O)O3)O

Herb Alias Names

Arguerin B4'-Deoxycynaropicrin68370-45-6[(3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate2-Propenoic acid, 2-methyl-, (3aR,4S,6aR,8S,9aR,9bR)-dodecahydro-8-hydroxy-3,6,9-tris(methylene)-2-oxoazuleno(4,5-b)furan-4-yl ester((3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno(4,5-b)furan-4-yl) 2-methylprop-2-enoateCHEMBL520721DTXSID209879208-Hydroxy-3,6,9-trimethylidene-2-oxododecahydroazuleno[4,5-b]furan-4-yl 2-methylprop-2-enoate

Molecular Weight

330.4 g/mol

Molecular Formula

C19H22O5

Molecular Formula

C19H22O5

Num Rotatable Bonds