Q105302473

[object Object]
Name(1s,13s,15s,16r)-15-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,7-dihydroxy-16-methyl-1,13-bis(3-methylbut-2-en-1-yl)-16-(4-methylpent-3-en-1-yl)-3-oxatetracyclo[11.3.1.0²,¹¹.0⁴,⁹]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione
WikidataQ105302473
Mol. formulaC43H56O6
CAS registry number-
Mol. weight668.9028

Representations

Temporary LOTUS idLTS0173880
Name(1s,13s,15s,16r)-15-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,7-dihydroxy-16-methyl-1,13-bis(3-methylbut-2-en-1-yl)-16-(4-methylpent-3-en-1-yl)-3-oxatetracyclo[11.3.1.0²,¹¹.0⁴,⁹]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione
Canonical SMILESCC(C)=CCC/C(C)=C/C[C@H]1C[C@]2(CC=C(C)C)C(=O)c3c(oc4cc(O)c(O)cc4c3=O)[C@@](CC=C(C)C)(C2=O)[C@]1(C)CCC=C(C)C
2D SMILESCC(C)=CCCC(C)=CCC1CC2(CC=C(C)C)C(=O)c3c(oc4cc(O)c(O)cc4c3=O)C(CC=C(C)C)(C2=O)C1(C)CCC=C(C)C
IUPAC name(1S,13S,15S,16R)-15-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-6,7-dihydroxy-16-methyl-1,13-bis(3-methylbut-2-en-1-yl)-16-(4-methylpent-3-en-1-yl)-3-oxatetracyclo[11.3.1.0²,¹¹.0⁴,⁹]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione
InChIInChI=1S/C43H56O6/c1-26(2)13-11-15-30(9)16-17-31-25-42(21-18-28(5)6)38(47)36-37(46)32-23-33(44)34(45)24-35(32)49-39(36)43(40(42)48,22-19-29(7)8)41(31,10)20-12-14-27(3)4/h13-14,16,18-19,23-24,31,44-45H,11-12,15,17,20-22,25H2,1-10H3/b30-16+/t31-,41+,42+,43-/m0/s1
InChIKeyWDKKQHYVIAHOGB-CKVNRRBDSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccccc2CC3=C1C4CCCC(C3)C4

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Clusiaceae  Garcinia  Garcinia yunnanensis Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
PolyketidesMeroterpenoidsPolyprenylated cyclic polyketides (Hop meroterpenoids)

Molecular Properties

Total atom number105
Heavy atom number49
Bond count52
Number of carbons43
Minimal number of rings4
Maximal number of rings10

Molecular Descriptors

NP-likeness score 1.04
Alogp11.47
Alogp2131.64
Apol 117.8324
Bpol 66.0096
EccentricConnectivityIndexDescriptor 1288
FmfDescriptor 0.3469
Fsp3 0.5116
FragmentComplexityDescriptor 9312.06
PetitjeanNumber 0.4706
LipinskiRuleOf5Failures 3
WienerPathNumber7912
Xlogp 12.371
ZagrebIndex 262
TopoPSA 104.81