LOTUS: Natural Products Online

Q104667357

[object Object]

Name	(4s,6r,7s)-7-[2-(acetyloxy)propan-2-yl]-1,4-dimethyl-2-oxo-octahydro-1h-azulen-6-yl (2z)-2-methylbut-2-enoate
Wikidata	Q104667357
Mol. formula	C22H34O5
CAS registry number	-
Mol. weight	378.5032

Representations

Temporary LOTUS id	LTS0011890
Name	(4s,6r,7s)-7-[2-(acetyloxy)propan-2-yl]-1,4-dimethyl-2-oxo-octahydro-1h-azulen-6-yl (2z)-2-methylbut-2-enoate
Canonical SMILES	C/C=C(/C)C(=O)O[C@@H]1C[C@H](C)C2CC(=O)C(C)C2C[C@@H]1C(C)(C)OC(C)=O
2D SMILES	CC=C(C)C(=O)OC1CC(C)C2CC(=O)C(C)C2CC1C(C)(C)OC(C)=O
IUPAC name	(4S,6R,7S)-7-[2-(acetyloxy)propan-2-yl]-1,4-dimethyl-2-oxo-decahydroazulen-6-yl (2Z)-2-methylbut-2-enoate
InChI	InChI=1S/C22H34O5/c1-8-12(2)21(25)26-20-9-13(3)16-11-19(24)14(4)17(16)10-18(20)22(6,7)27-15(5)23/h8,13-14,16-18,20H,9-11H2,1-7H3/b12-8-/t13-,14?,16?,17?,18-,20+/m0/s1
InChIKey	VUGXECYJWAHENH-PQWQBGBSSA-N
Deep SMILES	could not be computed
Murcko Framework	C1CCC2CCCC2CC1

Organism taxonomy

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Apiaceae	Torilis	Torilis japonica

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Apiaceae	Torilis	Torilis japonica

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Apiaceae	Torilis	Torilis japonica

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Apiaceae	Torilis	Torilis japonica

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Apiaceae	Torilis	Torilis japonica

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Apiaceae	Torilis	Torilis japonica

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Apiaceae	Cnidium	Cnidium monnieri

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Apiaceae	Torilis	Torilis japonica

Domain	Kingdom	Phylum	Family	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Apiaceae

Chemical ontology

Pathway	Superclass	Class
Terpenoids	Sesquiterpenoids	Guaiane sesquiterpenoids

Molecular Properties

Total atom number	61
Heavy atom number	27
Bond count	28
Number of carbons	22
Minimal number of rings	2
Maximal number of rings	3

Molecular Descriptors

NP-likeness score	1.08
Alogp	3.68
Alogp2	13.56
Apol	65.401
Bpol	43.875
EccentricConnectivityIndexDescriptor	457
FmfDescriptor	0.3704
Fsp3	0.7727
FragmentComplexityDescriptor	3142.05
PetitjeanNumber	0.4545
LipinskiRuleOf5Failures	0
WienerPathNumber	1685
Xlogp	3.969
ZagrebIndex	140
TopoPSA	69.67