LOTUS: Natural Products Online

Q104253618

[object Object]

Name	4-[(2r,4s)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]but-3-en-2-one
Wikidata	Q104253618
Mol. formula	C13H20O3
CAS registry number	-
Mol. weight	224.2966

Representations

Temporary LOTUS id	LTS0233974
Name	4-[(2r,4s)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]but-3-en-2-one
Canonical SMILES	CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O
2D SMILES	CC(=O)C=C=C1C(C)(C)CC(O)CC1(C)O
IUPAC name	4-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]but-3-en-2-one
InChI	InChI=1S/C13H20O3/c1-9(14)5-6-11-12(2,3)7-10(15)8-13(11,4)16/h5,10,15-16H,7-8H2,1-4H3/t6?,10-,13+/m0/s1
InChIKey	QMXLZUOHZGYGDY-JBGXHEPSSA-N
Deep SMILES	could not be computed
Murcko Framework	C1CCCCC1

Organism taxonomy

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Meliaceae	Aglaia	Aglaia foveolata

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Crassulaceae	Sedum	Sedum sarmentosum

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Rutaceae	Phellodendron	Phellodendron amurense

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Strombosiaceae	Scorodocarpus	Scorodocarpus borneensis

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Inula	Inula japonica

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Crassulaceae	Sedum	Sedum sarmentosum

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Chenopodiaceae	Chenopodium	Chenopodium album

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Vitaceae	Vitis	Vitis vinifera

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Eupatorium	Eupatorium fortunei

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Vitaceae	Vitis	Vitis vinifera

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Berberidaceae	Epimedium	Epimedium sagittatum

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Berberidaceae	Epimedium	Epimedium sagittatum
Plantae	Tracheophyta	Berberidaceae	Epimedium	Epimedium sagittatum

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Thymelaeaceae	Edgeworthia	Edgeworthia chrysantha

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Vitaceae	Vitis	Vitis vinifera

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Adoxaceae	Viburnum	Viburnum dilatatum

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Schisandraceae	Schisandra	Schisandra sphenanthera

Chemical ontology

Pathway	Superclass	Class
Terpenoids	Apocarotenoids	Apocarotenoids (β-)

Molecular Properties

Total atom number	36
Heavy atom number	16
Bond count	16
Number of carbons	13
Minimal number of rings	1
Maximal number of rings	1

Molecular Descriptors

NP-likeness score	1.44
Alogp	0.79
Alogp2	0.63
Apol	38.6219
Bpol	22.8221
EccentricConnectivityIndexDescriptor	188
FmfDescriptor	0.375
Fsp3	0.6923
FragmentComplexityDescriptor	1056.03
PetitjeanNumber	0.5
LipinskiRuleOf5Failures	0
WienerPathNumber	415
Xlogp	2.331
ZagrebIndex	82
TopoPSA	57.53