Q27135441

[object Object]
NameOchrocarpinone b
WikidataQ27135441
Mol. formulaC33H42O5
CAS registry number-
Mol. weight518.6848

Representations

Temporary LOTUS idLTS0263387
NameOchrocarpinone b
Canonical SMILESCC(C)=CCC1CC2(CC=C(C)C)C(=O)C3=C(OC(C(C)(C)O)C3)C(C(=O)c3ccccc3)(C2=O)C1(C)C
2D SMILESCC(C)=CCC1CC2(CC=C(C)C)C(=O)C3=C(OC(C(C)(C)O)C3)C(C(=O)c3ccccc3)(C2=O)C1(C)C
IUPAC name1-benzoyl-4-(2-hydroxypropan-2-yl)-11,11-dimethyl-8,10-bis(3-methylbut-2-en-1-yl)-3-oxatricyclo[6.3.1.0²,⁶]dodec-2(6)-ene-7,12-dione
InChIInChI=1S/C33H42O5/c1-20(2)14-15-23-19-32(17-16-21(3)4)27(35)24-18-25(31(7,8)37)38-28(24)33(29(32)36,30(23,5)6)26(34)22-12-10-9-11-13-22/h9-14,16,23,25,37H,15,17-19H2,1-8H3
InChIKeyZWTGJCOSOVVWJL-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1C2=C(CC1)CC3CCCC2(Cc4ccccc4)C3

Organism taxonomy


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

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Calophyllaceae  Mammea  Mammea punctata Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
PolyketidesMeroterpenoidsPolyprenylated cyclic polyketides (Hop meroterpenoids)

Molecular Properties

Total atom number80
Heavy atom number38
Bond count41
Number of carbons33
Minimal number of rings4
Maximal number of rings7

Molecular Descriptors

NP-likeness score 1.3
Alogp5.83
Alogp233.99
Apol 90.0953
Bpol 50.7047
EccentricConnectivityIndexDescriptor 697
FmfDescriptor 0.5
Fsp3 0.5455
FragmentComplexityDescriptor 5483.05
PetitjeanNumber 0.4545
LipinskiRuleOf5Failures 2
WienerPathNumber3722
Xlogp 6.966
ZagrebIndex 214
TopoPSA 80.67