Q105162088

[object Object]
Name2-(3-hydroxybenzoyl)-5-methoxy-4-[(2r)-5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-6-(3-methylbut-2-en-1-yl)benzene-1,3-diol
WikidataQ105162088
Mol. formulaC29H36O5
CAS registry number-
Mol. weight464.5942

Representations

Temporary LOTUS idLTS0072526
Name2-(3-hydroxybenzoyl)-5-methoxy-4-[(2r)-5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-6-(3-methylbut-2-en-1-yl)benzene-1,3-diol
Canonical SMILESC=C(C)CC[C@H](Cc1c(O)c(C(=O)c2cccc(O)c2)c(O)c(CC=C(C)C)c1OC)C(=C)C
2D SMILESC=C(C)CCC(Cc1c(O)c(C(=O)c2cccc(O)c2)c(O)c(CC=C(C)C)c1OC)C(=C)C
IUPAC name2-(3-hydroxybenzoyl)-5-methoxy-4-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-6-(3-methylbut-2-en-1-yl)benzene-1,3-diol
InChIInChI=1S/C29H36O5/c1-17(2)11-13-20(19(5)6)16-24-28(33)25(26(31)21-9-8-10-22(30)15-21)27(32)23(29(24)34-7)14-12-18(3)4/h8-10,12,15,20,30,32-33H,1,5,11,13-14,16H2,2-4,6-7H3/t20-/m1/s1
InChIKeyMDZVTKOPDGCETA-HXUWFJFHSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccc(cc1)Cc2ccccc2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Clusiaceae  Tovomita  Tovomita brevistaminea Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
PolyketidesPhloroglucinolsPrenylated,geranylated phloroglucinols

Molecular Properties

Total atom number70
Heavy atom number34
Bond count35
Number of carbons29
Minimal number of rings2
Maximal number of rings2

Molecular Descriptors

NP-likeness score 1.01
Alogp7.86
Alogp261.76
Apol 79.0545
Bpol 42.2295
EccentricConnectivityIndexDescriptor 691
FmfDescriptor 0.3824
Fsp3 0.3448
FragmentComplexityDescriptor 3919.05
PetitjeanNumber 0.4615
LipinskiRuleOf5Failures 2
WienerPathNumber3269
Xlogp 8.23
ZagrebIndex 168
TopoPSA 86.99