Q105267786

[object Object]
Name(1r,2r,3r,6r,7s,8r,9s,12s,13r,14r,15r,16r)-6,8,14,15-tetrahydroxy-2,6,13,16-tetramethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-oxatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadec-4-en-11-one
WikidataQ105267786
Mol. formulaC25H38O12
CAS registry number-
Mol. weight530.563

Representations

Temporary LOTUS idLTS0256616
Name(1r,2r,3r,6r,7s,8r,9s,12s,13r,14r,15r,16r)-6,8,14,15-tetrahydroxy-2,6,13,16-tetramethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-oxatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadec-4-en-11-one
Canonical SMILESC[C@@H]1[C@@H]2C(=O)O[C@@H]3[C@H](O)[C@H]4[C@](C)(O)C=C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@]4(C)[C@@H]([C@@H](O)[C@@H]1O)[C@@]32C
2D SMILESCC1C(O)C(O)C2C3(C)C(OC(=O)C13)C(O)C1C(C)(O)C=CC(OC3OC(CO)C(O)C(O)C3O)C12C
IUPAC name(1R,2R,3R,6R,7S,8R,9S,12S,13R,14R,15R,16R)-6,8,14,15-tetrahydroxy-2,6,13,16-tetramethyl-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-oxatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadec-4-en-11-one
InChIInChI=1S/C25H38O12/c1-8-11-21(33)37-20-17(32)18-23(2,34)6-5-10(24(18,3)19(25(11,20)4)15(30)12(8)27)36-22-16(31)14(29)13(28)9(7-26)35-22/h5-6,8-20,22,26-32,34H,7H2,1-4H3/t8-,9-,10-,11-,12-,13-,14+,15+,16-,17-,18+,19-,20-,22+,23-,24+,25+/m1/s1
InChIKeyTYXFVKGQQWDJKA-ZCGIWQPNSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC2CCCC3C4CC=CCC4CC1C23

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Simaroubaceae  Eurycoma  Eurycoma longifolia Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsQuassinoids

Molecular Properties

Total atom number75
Heavy atom number37
Bond count41
Number of carbons25
Minimal number of rings5
Maximal number of rings13

Molecular Descriptors

NP-likeness score 1.26
Alogp-2.86
Alogp28.19
Apol 78.9621
Bpol 48.2479
EccentricConnectivityIndexDescriptor 764
FmfDescriptor 0.6216
Fsp3 0.88
FragmentComplexityDescriptor 4909.12
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 3
WienerPathNumber3531
Xlogp -1.686
ZagrebIndex 220
TopoPSA 206.6