Q105243063

[object Object]
Name(2e)-3-phenyl-1-[(1r,2r,11s)-7,9,15-trihydroxy-3,3,8,14,19,19-hexamethyl-16-[(2e)-3-phenylprop-2-enoyl]-4,12,18-trioxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁷,²¹]henicosa-5,7,9,13,15,17(21)-hexaen-6-yl]prop-2-en-1-one
WikidataQ105243063
Mol. formulaC42H40O8
CAS registry number-
Mol. weight672.7638

Representations

Temporary LOTUS idLTS0240254
Name(2e)-3-phenyl-1-[(1r,2r,11s)-7,9,15-trihydroxy-3,3,8,14,19,19-hexamethyl-16-[(2e)-3-phenylprop-2-enoyl]-4,12,18-trioxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁷,²¹]henicosa-5,7,9,13,15,17(21)-hexaen-6-yl]prop-2-en-1-one
Canonical SMILESCc1c(O)c(C(=O)/C=C/c2ccccc2)c2c(c1O)[C@H]1Oc3c(C)c(O)c(C(=O)/C=C/c4ccccc4)c4c3[C@H](CC(C)(C)O4)[C@H]1C(C)(C)O2
2D SMILESCc1c(O)c(C(=O)C=Cc2ccccc2)c2c(c1O)C1Oc3c(C)c(O)c(C(=O)C=Cc4ccccc4)c4c3C(CC(C)(C)O4)C1C(C)(C)O2
IUPAC name(2E)-3-phenyl-1-[(1R,2R,11S)-7,9,15-trihydroxy-3,3,8,14,19,19-hexamethyl-16-[(2E)-3-phenylprop-2-enoyl]-4,12,18-trioxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁷,²¹]henicosa-5,7,9,13,15,17(21)-hexaen-6-yl]prop-2-en-1-one
InChIInChI=1S/C42H40O8/c1-22-34(45)30(27(43)19-17-24-13-9-7-10-14-24)39-32(35(22)46)40-33(42(5,6)50-39)26-21-41(3,4)49-38-29(26)37(48-40)23(2)36(47)31(38)28(44)20-18-25-15-11-8-12-16-25/h7-20,26,33,40,45-47H,21H2,1-6H3/b19-17+,20-18+/t26-,33+,40+/m0/s1
InChIKeyRPVZMUGANNMZGT-LKBXWNBLSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2c(ccc3OC4c5cccc(c5OCC4C(c32)CC1)CC=Cc6ccccc6)CC=Cc7ccccc7

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Euphorbiaceae  Mallotus  Mallotus philippensis Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsFlavonoidsChalcones

Molecular Properties

Total atom number90
Heavy atom number50
Bond count56
Number of carbons42
Minimal number of rings7
Maximal number of rings20

Molecular Descriptors

NP-likeness score 1.02
Alogp8.3
Alogp268.9
Apol 107.0077
Bpol 51.3923
EccentricConnectivityIndexDescriptor 1750
FmfDescriptor 0.78
Fsp3 0.2857
FragmentComplexityDescriptor 6766.08
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 2
WienerPathNumber9126
Xlogp 8.964
ZagrebIndex 286
TopoPSA 122.52