LOTUS: Natural Products Online

Q77574348

[object Object]

Name	(1s,4r,5r,7r)-4,11,11-trimethyl-10-methylidenetricyclo[5.3.1.0¹,⁵]undecane
Wikidata	Q77574348
Mol. formula	C15H24
CAS registry number	-
Mol. weight	204.3516

Representations

Temporary LOTUS id	LTS0237651
Name	(1s,4r,5r,7r)-4,11,11-trimethyl-10-methylidenetricyclo[5.3.1.0¹,⁵]undecane
Canonical SMILES	C=C1CC[C@@H]2C[C@@H]3[C@H](C)CC[C@@]13C2(C)C
2D SMILES	C=C1CCC2CC3C(C)CCC13C2(C)C
IUPAC name	(1S,4R,5R,7R)-4,11,11-trimethyl-10-methylidenetricyclo[5.3.1.0¹,⁵]undecane
InChI	InChI=1S/C15H24/c1-10-7-8-15-11(2)5-6-12(9-13(10)15)14(15,3)4/h10,12-13H,2,5-9H2,1,3-4H3/t10-,12-,13-,15-/m1/s1
InChIKey	SLTLKLCDQWGISZ-BPGGGUHBSA-N
Deep SMILES	could not be computed
Murcko Framework	C1CC2CC3CCCC3(C1)C2

Organism taxonomy

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Pinaceae	Pinus	Pinus sylvestris

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Helichrysum	Helichrysum italicum

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Rutaceae	Citrus	Citrus aurantium

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Rutaceae	Murraya	Murraya gleniei

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Aristolochiaceae	Asarum	Asarum epigynum

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Cupressaceae	Sequoiadendron	Sequoiadendron giganteum

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Fungi	Ascomycota	Trichocomaceae	Penicillium	Penicillium roqueforti

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Araliaceae	Panax	Panax ginseng

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Caprifoliaceae	Valeriana	Valeriana phu

Chemical ontology

Pathway	Superclass	Class
Terpenoids	Sesquiterpenoids	Patchoulane sesquiterpenoids

Molecular Properties

Total atom number	39
Heavy atom number	15
Bond count	17
Number of carbons	15
Minimal number of rings	3
Maximal number of rings	6

Molecular Descriptors

NP-likeness score	1
Alogp	4.18
Alogp2	17.45
Apol	42.403
Bpol	26.237
EccentricConnectivityIndexDescriptor	139
FmfDescriptor	0.7333
Fsp3	0.8667
FragmentComplexityDescriptor	1471
PetitjeanNumber	0.4
LipinskiRuleOf5Failures	1
WienerPathNumber	284
Xlogp	6.448
ZagrebIndex	92
TopoPSA	0