Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 6Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11452
- Core Entity Id
- 15896
- Source Entity Count
- 1
- Preferred Name
- Arnicolide a
- Name En
- Pubchem Id
- 442145
- Smiles Canonical
- CC1CC2C(C(C(=O)O2)C)C(C3(C1C=CC3=O)C)OC(=O)C
- Molecular Formula
- C17H22O5
- Molecular Weight
- 306.3580
- Inchikey
- NEIIKBWBBCJSQU-HESYKRBGSA-N
- Inchi
- InChI=1S/C17H22O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8-9,11-12,14-15H,7H2,1-4H3/t8-,9+,11+,12-,14-,15+,17+/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
- Cas Id
- Ob Score
- Mol Logp
- 1.8970
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6920
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Arnicolide A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Arnicolide a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Arnicolide a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
山金车
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHAN JIN CHE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Mountain Tobacco
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
11alpha,13-dihydrohelenalinacetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
11alpha,13-dihydrohelenalinacetate
Role
alias
Source
HERB_v2
Preferred
No
Name
36505-53-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
36505-53-0
Role
alias
Source
HERB_v2
Preferred
No
Name
6-O-Acetyldihydrohelenalin
Role
alias
Source
HERB_v2
Preferred
No
Name
6-O-Acetyldihydrohelenalin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Azuleno(6,5-b)furan-2,5-dione, 4-(acetyloxy)-3,3a,4,4a,7a,8,9,9a-octahydro-3,4a,8-trimethyl-, (3S-(3alpha,3abeta,4beta,4aalpha,7abeta,8beta,9abeta))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Azuleno(6,5-b)furan-2,5-dione, 4-(acetyloxy)-3,3a,4,4a,7a,8,9,9a-octahydro-3,4a,8-trimethyl-, (3S-(3alpha,3abeta,4beta,4aalpha,7abeta,8beta,9abeta))-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2829
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2829
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL425554
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL425554
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dihydrohelenalin acatate
Role
alias
Source
HERB_v2
Preferred
No
Name
Dihydrohelenalin acatate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dihydrohelenalin acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Dihydrohelenalin acetate
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] acetate
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] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
山金车SHAN JIN CHEMountain Tobacco11alpha,13-dihydrohelenalinacetate36505-53-06-O-AcetyldihydrohelenalinAzuleno(6,5-b)furan-2,5-dione, 4-(acetyloxy)-3,3a,4,4a,7a,8,9,9a-octahydro-3,4a,8-trimethyl-, (3S-(3alpha,3abeta,4beta,4aalpha,7abeta,8beta,9abeta))-CHEBI:2829CHEMBL425554Dihydrohelenalin acatateDihydrohelenalin acetate[(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] acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016869
Npass
NPC104961
Tcmid
1748
Tcm Id
6634
Pub Chem
442145
Tcmbank
TCMBANKIN034703
Itcmdb Generated
ITX-INGREDIENT-1319EAC03810
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H22O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8-9,11-12,14-15H,7H2,1-4H3/t8-,9+,11+,12-,14-,15+,17+/m1/s1
Mol Wt
306.3580000000001
Mol Log P
1.897
In Ch Ikey
NEIIKBWBBCJSQU-HESYKRBGSA-N
Tcm Name
山金车
Tcm Name2
SHAN JIN CHE
Mol2 Path
/TCM_database/2007_3d_all/01748.mol2
Reference
658
Num Hdonors
0
Tcm Name En
Mountain Tobacco
Drug Likeness
0.692
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
Canonical Smiles
CC1CC2C(C(C(=O)O2)C)C(C3(C1C=CC3=O)C)OC(=O)C
Herb Alias Names
Dihydrohelenalin acetate36505-53-06-O-AcetyldihydrohelenalinDihydrohelenalin acatate11alpha,13-dihydrohelenalinacetate[(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] acetateCHEBI:2829CHEMBL425554Azuleno(6,5-b)furan-2,5-dione, 4-(acetyloxy)-3,3a,4,4a,7a,8,9,9a-octahydro-3,4a,8-trimethyl-, (3S-(3alpha,3abeta,4beta,4aalpha,7abeta,8beta,9abeta))-
Molecular Formula
C17H22O5
Num Rotatable Bonds
1