Q105327940

[object Object]
Name[(1r,2r,4s,5s,6r,7s,8r,9s,10s,11r,15r,17r)-5,6,7,8,9-pentahydroxy-4,17-dimethyl-13-phenyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0¹,¹⁰.0²,⁶.0¹¹,¹⁵]octadecan-8-yl]methyl (2e,4e)-deca-2,4-dienoate
WikidataQ105327940
Mol. formulaC37H50O10
CAS registry number-
Mol. weight654.7883

Representations

Temporary LOTUS idLTS0200014
Name[(1r,2r,4s,5s,6r,7s,8r,9s,10s,11r,15r,17r)-5,6,7,8,9-pentahydroxy-4,17-dimethyl-13-phenyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0¹,¹⁰.0²,⁶.0¹¹,¹⁵]octadecan-8-yl]methyl (2e,4e)-deca-2,4-dienoate
Canonical SMILESC=C(C)[C@]12C[C@@H](C)[C@@]34OC(c5ccccc5)(O[C@@H]1[C@@H]3[C@H](O)[C@](O)(COC(=O)/C=C/C=C/CCCCC)[C@@H](O)[C@]1(O)[C@@H](O)[C@@H](C)C[C@H]14)O2
2D SMILESC=C(C)C12CC(C)C34OC(c5ccccc5)(OC1C3C(O)C(O)(COC(=O)C=CC=CCCCCC)C(O)C1(O)C(O)C(C)CC14)O2
IUPAC name[(1R,2R,4S,5S,6R,7S,8R,9S,10S,11R,15R,17R)-5,6,7,8,9-pentahydroxy-4,17-dimethyl-13-phenyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0¹,¹⁰.0²,⁶.0¹¹,¹⁵]octadecan-8-yl]methyl (2E,4E)-deca-2,4-dienoate
InChIInChI=1S/C37H50O10/c1-6-7-8-9-10-11-15-18-27(38)44-21-33(42)30(40)28-31-34(22(2)3)20-24(5)36(28,26-19-23(4)29(39)35(26,43)32(33)41)47-37(45-31,46-34)25-16-13-12-14-17-25/h10-18,23-24,26,28-32,39-43H,2,6-9,19-21H2,1,3-5H3/b11-10+,18-15+/t23-,24+,26+,28-,29-,30-,31+,32+,33+,34+,35+,36-,37?/m0/s1
InChIKeyXGZZGUNAJRVNQJ-UINOGJBISA-N
Deep SMILEScould not be computed
Murcko FrameworkO1C2CCC34OC1(OC2C4CCCC5CCCC53)c6ccccc6

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Thymelaeaceae  Daphne  Daphne genkwa Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsDiterpenoidsDaphnane diterpenoids

Molecular Properties

Total atom number97
Heavy atom number47
Bond count52
Number of carbons37
Minimal number of rings6
Maximal number of rings19

Molecular Descriptors

NP-likeness score 1.28
Alogp4.73
Alogp222.36
Apol 106.4797
Bpol 63.2823
EccentricConnectivityIndexDescriptor 1634
FmfDescriptor 0.5106
Fsp3 0.6486
FragmentComplexityDescriptor 8242.1
PetitjeanNumber 0.4762
LipinskiRuleOf5Failures 3
WienerPathNumber7523
Xlogp 5.234
ZagrebIndex 270
TopoPSA 155.14