Q105277863

[object Object]
Name(2s)-5,7-dihydroxy-2-[(2r)-8-hydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)chromen-5-yl]-6-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzopyran-4-one
WikidataQ105277863
Mol. formulaC30H34O6
CAS registry number-
Mol. weight490.5885

Representations

Temporary LOTUS idLTS0162706
Name(2s)-5,7-dihydroxy-2-[(2r)-8-hydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)chromen-5-yl]-6-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzopyran-4-one
Canonical SMILESCC(C)=CCC[C@]1(C)C=Cc2c([C@@H]3CC(=O)c4c(cc(O)c(CC=C(C)C)c4O)O3)ccc(O)c2O1
2D SMILESCC(C)=CCCC1(C)C=Cc2c(C3CC(=O)c4c(cc(O)c(CC=C(C)C)c4O)O3)ccc(O)c2O1
IUPAC name(2S)-5,7-dihydroxy-2-[(2R)-8-hydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)-2H-chromen-5-yl]-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one
InChIInChI=1S/C30H34O6/c1-17(2)7-6-13-30(5)14-12-20-19(10-11-22(31)29(20)36-30)25-16-24(33)27-26(35-25)15-23(32)21(28(27)34)9-8-18(3)4/h7-8,10-12,14-15,25,31-32,34H,6,9,13,16H2,1-5H3/t25-,30+/m0/s1
InChIKeyURMUEILYNQBSDZ-SETSBSEESA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2cccc(c2C=CC1)C3Oc4ccccc4CC3

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Euphorbiaceae  Macaranga  Macaranga tanarius Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsFlavonoidsFlavanones

Molecular Properties

Total atom number70
Heavy atom number36
Bond count39
Number of carbons30
Minimal number of rings4
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1.01
Alogp6.84
Alogp246.73
Apol 80.283
Bpol 41.959
EccentricConnectivityIndexDescriptor 1074
FmfDescriptor 0.5556
Fsp3 0.3667
FragmentComplexityDescriptor 4069.06
PetitjeanNumber 0.4737
LipinskiRuleOf5Failures 1
WienerPathNumber4259
Xlogp 5.986
ZagrebIndex 194
TopoPSA 96.22