IngredientID 11454

Arnicolide d

C19H24O5

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Herb: 1Ingredient: 1Target: 12Links: 14

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 11454
Core Entity Id: 15898
Source Entity Count: 1
Preferred Name: Arnicolide d
Name En
Pubchem Id: 182199
Smiles Canonical: CC1CC2C(C(C(=O)O2)C)C(C3(C1C=CC3=O)C)OC(=O)C(=C)C
Molecular Formula: C19H24O5
Molecular Weight: 332.3960
Inchikey: NZESEVTYUVXOTC-APDQSUQKSA-N
Inchi: InChI=1S/C19H24O5/c1-9(2)17(21)24-16-15-11(4)18(22)23-13(15)8-10(3)12-6-7-14(20)19(12,16)5/h6-7,10-13,15-16H,1,8H2,2-5H3/t10-,11+,12+,13-,15-,16+,19+/m1/s1
Isomeric Smiles: C[C@@H]1C[C@@H]2[C@@H]([C@@H](C(=O)O2)C)[C@@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C(=C)C
Cas Id: 34532-68-8
Ob Score: 85.8480
Mol Logp: 2.4532
Num H Donors: 0
Num H Acceptors: 5
Num Rotatable Bonds: 2
Drug Likeness: 0.5740
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Arnicolide D

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Arnicolide D

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Arnicolide D

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Arnicolide D

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Arnicolide d

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Arnicolide d

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(3aR)-4,4a,7aalpha,8,9,9aalpha-Hexahydro-4alpha-(methacryloyloxy)-3beta,4abeta,8alpha-trimethylazuleno[6,5-b]furan-2,5(3H,3aalphaH)-dione

Role

alias

Source

HERB_v2

Preferred

Name

(3aR)-4,4a,7aalpha,8,9,9aalpha-Hexahydro-4alpha-(methacryloyloxy)-3beta,4abeta,8alpha-trimethylazuleno[6,5-b]furan-2,5(3H,3aalphaH)-dione

Role

alias

Source

itcmdb_public

Preferred

Name

11,13-Dihydrohelenalin methacrylate

Role

alias

Source

itcmdb_public

Preferred

Name

11,13-Dihydrohelenalin methacrylate

Role

alias

Source

HERB_v2

Preferred

Name

34532-68-8

Role

alias

Source

itcmdb_public

Preferred

Name

34532-68-8

Role

alias

Source

HERB_v2

Preferred

Name

ArnicolideD

Role

alias

Source

HERB_v2

Preferred

Name

ArnicolideD

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:182268

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:182268

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL187998

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL187998

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID40188078

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID40188078

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N6843

Role

alias

Source

HERB_v2

Preferred

Name

HY-N6843

Role

alias

Source

itcmdb_public

Preferred

Name

[(1S,3aR,5R,5aR,8aR,9S,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] 2-methylprop-2-enoate

Role

alias

Source

HERB_v2

Preferred

Name

[(1S,3aR,5R,5aR,8aR,9S,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] 2-methylprop-2-enoate

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

(3aR)-4,4a,7aalpha,8,9,9aalpha-Hexahydro-4alpha-(methacryloyloxy)-3beta,4abeta,8alpha-trimethylazuleno[6,5-b]furan-2,5(3H,3aalphaH)-dione11,13-Dihydrohelenalin methacrylate34532-68-8ArnicolideDCHEBI:182268CHEMBL187998DTXSID40188078HY-N6843[(1S,3aR,5R,5aR,8aR,9S,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] 2-methylprop-2-enoate

Cross References

Trusted external identifiers retained for this final record.

Cas

34532-68-8

Herb

HBIN016871

Npass

NPC253144

Tcmsp

MOL011718

Sym Map

SMIT12587

Pub Chem

182199

Tcmbank

TCMBANKIN035135

Etcm Ingredient

Arnicolide D

Itcmdb Generated

ITX-INGREDIENT-930AF7311CA2

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C19H24O5/c1-9(2)17(21)24-16-15-11(4)18(22)23-13(15)8-10(3)12-6-7-14(20)19(12,16)5/h6-7,10-13,15-16H,1,8H2,2-5H3/t10-,11+,12+,13-,15-,16+,19+/m1/s1

Mol Wt

332.3960000000001

Cas Id

34532-68-8

Smiles

CC1CC2C(C(C(=O)O2)C)C(C3(C1C=CC3=O)C)OC(=O)C(=C)C

Mol Log P

2.453200000000001

Version

v1,v2

In Ch Ikey

NZESEVTYUVXOTC-APDQSUQKSA-N

Ob Score

85.84796485.8479640585.848

Suppress

Num Hdonors

Drug Likeness

0.574

Num Hacceptors

Isomeric Smiles

C[C@@H]1C[C@@H]2[C@@H]([C@@H](C(=O)O2)C)[C@@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C(=C)C

Molecule Weight

332.43

Canonical Smiles

CC1CC2C(C(C(=O)O2)C)C(C3(C1C=CC3=O)C)OC(=O)C(=C)C

Herb Alias Names

34532-68-8[(1S,3aR,5R,5aR,8aR,9S,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] 2-methylprop-2-enoate(3aR)-4,4a,7aalpha,8,9,9aalpha-Hexahydro-4alpha-(methacryloyloxy)-3beta,4abeta,8alpha-trimethylazuleno[6,5-b]furan-2,5(3H,3aalphaH)-dioneArnicolideD11,13-Dihydrohelenalin methacrylateCHEMBL187998DTXSID40188078CHEBI:182268HY-N6843

Molecular Weight

332.160

Molecular Weight

332.39

Molecular Formula

C19H24O5

Molecular Formula

C19H24O5

Molecular Formula

C19H24O5

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.042

Quantitative Estimate Of Drug Likeness（Qed）

0.442