Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18353
- Core Entity Id
- 23578
- Source Entity Count
- 1
- Preferred Name
- Eremophilenolide
- Name En
- Pubchem Id
- 442210
- Smiles Canonical
- CC1CCCC2C1(CC3=C(C(=O)OC3C2)C)C
- Molecular Formula
- C15H22O2
- Molecular Weight
- 234.3390
- Inchikey
- AEQDXSFIHGWHDV-XPGAZNKBSA-N
- Inchi
- InChI=1S/C15H22O2/c1-9-5-4-6-11-7-13-12(8-15(9,11)3)10(2)14(16)17-13/h9,11,13H,4-8H2,1-3H3/t9-,11+,13-,15+/m0/s1
- Isomeric Smiles
- C[C@H]1CCC[C@H]2[C@@]1(CC3=C(C(=O)O[C@H]3C2)C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.4646
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6000
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Eremophilenolide
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Eremophilenolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Eremophilenolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Eremophilenolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Eremophilenolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Eremophilenolide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Petasites sp.
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(4aR,5S,8aR,9aS)-3,4a,5-trimethyl-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4aR,5S,8aR,9aS)-3,4a,5-trimethyl-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aR,9aR)-4,4a,5,6,7,8,8abeta,9-Octahydro-3,4abeta,5beta-trimethylnaphtho[2,3-b]furan-2(9aH)-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
(4aR,9aR)-4,4a,5,6,7,8,8abeta,9-Octahydro-3,4abeta,5beta-trimethylnaphtho[2,3-b]furan-2(9aH)-one
Role
alias
Source
TCMBank
Preferred
No
Name
4871-90-3
Role
alias
Source
HERB_v2
Preferred
No
Name
4871-90-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9CFZ
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9CFZ
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040734859
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040734859
Role
alias
Source
HERB_v2
Preferred
No
Name
C09409
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09409
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4818
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4818
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70331772
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70331772
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106493
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106493
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Petasites sp.(4aR,5S,8aR,9aS)-3,4a,5-trimethyl-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-2-one(4aR,9aR)-4,4a,5,6,7,8,8abeta,9-Octahydro-3,4abeta,5beta-trimethylnaphtho[2,3-b]furan-2(9aH)-one4871-90-3AC1L9CFZAKOS040734859C09409CHEBI:4818DTXSID70331772Q27106493
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025488
Npass
NPC186896
Tcmid
7229
Sym Map
SMIT15293
Pub Chem
442210
Tcmbank
TCMBANKIN047826
Etcm Ingredient
Eremophilenolide
Itcmdb Generated
ITX-INGREDIENT-4B37A32447FB
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H22O2/c1-9-5-4-6-11-7-13-12(8-15(9,11)3)10(2)14(16)17-13/h9,11,13H,4-8H2,1-3H3/t9-,11+,13-,15+/m0/s1
Mol Wt
234.339
Mol Log P
3.464600000000003
Version
v1,v2
In Ch Ikey
AEQDXSFIHGWHDV-XPGAZNKBSA-N
Suppress
0
Tcm Name2
Petasites sp.
Mol2 Path
/TCM_database/2007_3d_all/07230.mol2
Reference
658
Num Hdonors
0
Drug Likeness
0.6
Num Hacceptors
2
Isomeric Smiles
C[C@H]1CCC[C@H]2[C@@]1(CC3=C(C(=O)O[C@H]3C2)C)C
Canonical Smiles
CC1CCCC2C1(CC3=C(C(=O)OC3C2)C)C
Herb Alias Names
4871-90-3(4aR,5S,8aR,9aS)-3,4a,5-trimethyl-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-2-oneC09409AC1L9CFZCHEBI:4818DTXSID70331772AKOS040734859Q27106493
Molecular Weight
234.160
Molecular Weight
234.33 g/mol
Molecule Formula
C15H22O2
Molecular Formula
C15H22O2
Molecular Formula
C15H22O2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.056
Quantitative Estimate Of Drug Likeness（Qed）
0.740