Q104667973

[object Object]
Name4-hydroxy-6-(2-hydroxypropan-2-yl)-5-methyl-1-(3-methylbut-2-en-1-yl)-3-(2-methylbutanoyl)bicyclo[3.2.1]oct-3-ene-2,8-dione
WikidataQ104667973
Mol. formulaC22H32O5
CAS registry number-
Mol. weight376.4873

Representations

Temporary LOTUS idLTS0016486
Name4-hydroxy-6-(2-hydroxypropan-2-yl)-5-methyl-1-(3-methylbut-2-en-1-yl)-3-(2-methylbutanoyl)bicyclo[3.2.1]oct-3-ene-2,8-dione
Canonical SMILESCCC(C)C(=O)C1=C(O)C2(C)C(=O)C(CC=C(C)C)(CC2C(C)(C)O)C1=O
2D SMILESCCC(C)C(=O)C1=C(O)C2(C)C(=O)C(CC=C(C)C)(CC2C(C)(C)O)C1=O
IUPAC name4-hydroxy-6-(2-hydroxypropan-2-yl)-5-methyl-1-(3-methylbut-2-en-1-yl)-3-(2-methylbutanoyl)bicyclo[3.2.1]oct-3-ene-2,8-dione
InChIInChI=1S/C22H32O5/c1-8-13(4)16(23)15-17(24)21(7)14(20(5,6)27)11-22(18(15)25,19(21)26)10-9-12(2)3/h9,13-14,24,27H,8,10-11H2,1-7H3
InChIKeyLUXKGFHAIQDUBG-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=CC2CCC(C1)C2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Hypericaceae  Hypericum  Hypericum papuanum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
PolyketidesMeroterpenoidsPolyprenylated cyclic polyketides (Hop meroterpenoids)

Molecular Properties

Total atom number59
Heavy atom number27
Bond count28
Number of carbons22
Minimal number of rings2
Maximal number of rings3

Molecular Descriptors

NP-likeness score 1.67
Alogp3.02
Alogp29.1
Apol 64.0674
Bpol 37.8566
EccentricConnectivityIndexDescriptor 413
FmfDescriptor 0.2963
Fsp3 0.6818
FragmentComplexityDescriptor 2898.05
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1551
Xlogp 3.367
ZagrebIndex 148
TopoPSA 91.67