Q105143244

[object Object]
Name(1r,3s,11r)-7-(4-hydroxy-3-methoxybenzoyl)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-en-1-yl)-5-oxatricyclo[7.3.1.0¹,⁶]tridec-6-ene-8,13-dione
WikidataQ105143244
Mol. formulaC39H52O6
CAS registry number-
Mol. weight616.828

Representations

Temporary LOTUS idLTS0159657
Name(1r,3s,11r)-7-(4-hydroxy-3-methoxybenzoyl)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-en-1-yl)-5-oxatricyclo[7.3.1.0¹,⁶]tridec-6-ene-8,13-dione
Canonical SMILESCOc1cc(C(=O)C2=C3OC(C)(C)[C@@H](CC=C(C)C)C[C@]34C[C@@H](CC=C(C)C)C(C)(C)C(CC=C(C)C)(C2=O)C4=O)ccc1O
2D SMILESCOc1cc(C(=O)C2=C3OC(C)(C)C(CC=C(C)C)CC34CC(CC=C(C)C)C(C)(C)C(CC=C(C)C)(C2=O)C4=O)ccc1O
IUPAC name(1R,3S,11R)-7-(4-hydroxy-3-methoxybenzoyl)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-en-1-yl)-5-oxatricyclo[7.3.1.0¹,⁶]tridec-6-ene-8,13-dione
InChIInChI=1S/C39H52O6/c1-23(2)12-15-27-21-38-22-28(16-13-24(3)4)37(9,10)45-34(38)31(32(41)26-14-17-29(40)30(20-26)44-11)33(42)39(35(38)43,36(27,7)8)19-18-25(5)6/h12-14,17-18,20,27-28,40H,15-16,19,21-22H2,1-11H3/t27-,28+,38-,39?/m1/s1
InChIKeyKMXJENAJTXOUOJ-QDLPJTLWSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1C2=C(Cc3ccccc3)CC4CCCC2(CCC1)C4

Organism taxonomy


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

Chemical ontology


PathwaySuperclassClass
PolyketidesMeroterpenoidsPolyprenylated cyclic polyketides (Hop meroterpenoids)

Molecular Properties

Total atom number97
Heavy atom number45
Bond count48
Number of carbons39
Minimal number of rings4
Maximal number of rings7

Molecular Descriptors

NP-likeness score 1.22
Alogp8.2
Alogp267.28
Apol 108.1252
Bpol 63.5528
EccentricConnectivityIndexDescriptor 992
FmfDescriptor 0.4444
Fsp3 0.5641
FragmentComplexityDescriptor 8020.06
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 2
WienerPathNumber6114
Xlogp 9.184
ZagrebIndex 248
TopoPSA 89.9