Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 5Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11453
- Core Entity Id
- 15897
- Source Entity Count
- 1
- Preferred Name
- Arnicolide c
- Name En
- Pubchem Id
- 133556518
- Smiles Canonical
- CC1CC2C(C(C(=O)O2)C)C(C3(C1C=CC3=O)C)OC(=O)C(C)C
- Molecular Formula
- C19H26O5
- Molecular Weight
- 334.4120
- Inchikey
- WKUOPGZYLRFCHJ-APDQSUQKSA-N
- Inchi
- InChI=1S/C19H26O5/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/h6-7,9-13,15-16H,8H2,1-5H3/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
- 34532-67-7
- Ob Score
- 76.9148
- Mol Logp
- 2.5331
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7260
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Arnicolide C
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Arnicolide c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Arnicolide c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
arnicolide C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
arnicolide C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3aR)-4,4a,7aalpha,8,9,9aalpha-Hexahydro-4alpha-(isobutyryloxy)-3beta,4abeta,8alpha-trimethylazuleno[6,5-b]furan-2,5(3H,3aalphaH)-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(3aR)-4,4a,7aalpha,8,9,9aalpha-Hexahydro-4alpha-(isobutyryloxy)-3beta,4abeta,8alpha-trimethylazuleno[6,5-b]furan-2,5(3H,3aalphaH)-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
34532-67-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
34532-67-7
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS030632143
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS030632143
Role
alias
Source
HERB_v2
Preferred
No
Name
ArnicolideC
Role
alias
Source
itcmdb_public
Preferred
No
Name
ArnicolideC
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-71042
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-71042
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N6842
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N6842
Role
alias
Source
HERB_v2
Preferred
No
Name
MS-25050
Role
alias
Source
HERB_v2
Preferred
No
Name
MS-25050
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00347562-02
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00347562-02
Role
alias
Source
itcmdb_public
Preferred
No
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-methylpropanoate
Role
alias
Source
HERB_v2
Preferred
No
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-methylpropanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
arnicolide c
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3aR)-4,4a,7aalpha,8,9,9aalpha-Hexahydro-4alpha-(isobutyryloxy)-3beta,4abeta,8alpha-trimethylazuleno[6,5-b]furan-2,5(3H,3aalphaH)-dione34532-67-7AKOS030632143ArnicolideCDA-71042HY-N6842MS-25050NCGC00347562-02[(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-methylpropanoate
Cross References
Trusted external identifiers retained for this final record.
Cas
34532-67-7
Herb
HBIN016870
Tcmid
24586
Tcmsp
MOL011722
Sym Map
SMIT12591SMIT18655
Pub Chem
1335565181377064011465690914656910
Tcmbank
TCMBANKIN006672
Etcm Ingredient
arnicolide C
Itcmdb Generated
ITX-INGREDIENT-B6F83FDAAA79
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H26O5/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/h6-7,9-13,15-16H,8H2,1-5H3/t10-,11+,12+,13-,15-,16+,19+/m1/s1
Mol Wt
334.4120000000001
Cas Id
34532-67-7
Smiles
CC1CC2C(C(C(=O)O2)C)C(C3(C1C=CC3=O)C)OC(=O)C(C)C
Mol Log P
2.533100000000001
Version
v1,v2
In Ch Ikey
WKUOPGZYLRFCHJ-APDQSUQKSA-N
Ob Score
76.91481576.9148150476.915
Suppress
1
Num Hdonors
0
Drug Likeness
0.726
Num Hacceptors
5
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
334.45
Canonical Smiles
CC1CC2C(C(C(=O)O2)C)C(C3(C1C=CC3=O)C)OC(=O)C(C)C
Herb Alias Names
34532-67-7ArnicolideC[(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-methylpropanoate(3aR)-4,4a,7aalpha,8,9,9aalpha-Hexahydro-4alpha-(isobutyryloxy)-3beta,4abeta,8alpha-trimethylazuleno[6,5-b]furan-2,5(3H,3aalphaH)-dioneHY-N6842AKOS030632143NCGC00347562-02DA-71042MS-25050
Molecular Weight
334.180
Molecular Weight
334.41
Molecular Formula
C19H26O5
Molecular Formula
C19H26O5
Molecular Formula
C19H26O5
Num Rotatable Bonds
2
Link Ingredient Id
12591.0
Fda Maximum Daily Dose (Fdamdd)
0.035
Quantitative Estimate Of Drug Likeness（Qed）
0.573