LOTUS: Natural Products Online

Q104375222

[object Object]

Name	1,1,4,7-tetramethyl-1ah,2h,3h,4h,5h,6h,7h,7bh-cyclopropa[e]azulene
Wikidata	Q104375222
Mol. formula	C15H24
CAS registry number	-
Mol. weight	204.3516

Representations

Temporary LOTUS id	LTS0245173
Name	1,1,4,7-tetramethyl-1ah,2h,3h,4h,5h,6h,7h,7bh-cyclopropa[e]azulene
Canonical SMILES	CC1CCC2C(C3=C1CCC3C)C2(C)C
2D SMILES	CC1CCC2C(C3=C1CCC3C)C2(C)C
IUPAC name	1,1,4,7-tetramethyl-1H,1aH,2H,3H,4H,5H,6H,7H,7bH-cyclopropa[e]azulene
InChI	InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9-10,12,14H,5-8H2,1-4H3
InChIKey	NUQDPKOFUKFKFD-UHFFFAOYSA-N
Deep SMILES	could not be computed
Murcko Framework	C12=C(CCC1)C3CC3CCC2

Organism taxonomy

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Lepidoziaceae	Lepidozia	Lepidozia fauriana

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Apiaceae	Angelica	Angelica gigas

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Lamiaceae	Thymus	Thymus broussonetii

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Scapaniaceae	Tritomaria	Tritomaria quinquedentata

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Lepidoziaceae	Bazzania	Bazzania trilobata

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Chrysanthemum	Chrysanthemum indicum

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Asteraceae	Chrysanthemum	Chrysanthemum indicum
Plantae	Tracheophyta	Asteraceae	Chrysanthemum	Chrysanthemum indicum

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Conocephalaceae	Conocephalum	Conocephalum conicum

Chemical ontology

Pathway	Superclass	Class
Terpenoids	Sesquiterpenoids	Aromadendrane 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	4.36
Alogp2	19.04
Apol	42.403
Bpol	26.237
EccentricConnectivityIndexDescriptor	155
FmfDescriptor	0.7333
Fsp3	0.8667
FragmentComplexityDescriptor	1471
PetitjeanNumber	0.5
LipinskiRuleOf5Failures	1
WienerPathNumber	310
Xlogp	5.835
ZagrebIndex	90
TopoPSA	0