Q105312078

[object Object]
Name2-{[2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-15-en-10-yl]oxy}-6-methyloxane-3,4,5-triol
WikidataQ105312078
Mol. formulaC36H58O8
CAS registry number-
Mol. weight618.8423

Representations

Temporary LOTUS idLTS0240003
Name2-{[2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-15-en-10-yl]oxy}-6-methyloxane-3,4,5-triol
Canonical SMILESCC1OC(OC2CCC3(C)C(CCC4(C)C3C=CC35OCC6(CCC(C)(C)CC63)C(O)CC45C)C2(C)CO)C(O)C(O)C1O
2D SMILESCC1OC(OC2CCC3(C)C(CCC4(C)C3C=CC35OCC6(CCC(C)(C)CC63)C(O)CC45C)C2(C)CO)C(O)C(O)C1O
IUPAC name2-{[2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-15-en-10-yl]oxy}-6-methyloxane-3,4,5-triol
InChIInChI=1S/C36H58O8/c1-20-26(39)27(40)28(41)29(43-20)44-25-10-11-31(4)21(32(25,5)18-37)8-12-33(6)22(31)9-13-36-23-16-30(2,3)14-15-35(23,19-42-36)24(38)17-34(33,36)7/h9,13,20-29,37-41H,8,10-12,14-19H2,1-7H3
InChIKeyWSSVJIGMYVWUJL-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC23CCCCC3C14C=CC5C6CCCCC6CCC5C4CC2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Scrophulariaceae  Verbascum  Verbascum roripifolium Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apiaceae  Bupleurum  Bupleurum marginatum Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Clinopodium  Clinopodium chinense Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsOleanane triterpenoids

Molecular Properties

Total atom number102
Heavy atom number44
Bond count50
Number of carbons36
Minimal number of rings7
Maximal number of rings21

Molecular Descriptors

NP-likeness score 1
Alogp2.85
Alogp28.15
Apol 108.45
Bpol 69.154
EccentricConnectivityIndexDescriptor 1284
FmfDescriptor 0.7045
Fsp3 0.9444
FragmentComplexityDescriptor 9772.08
PetitjeanNumber 0.4706
LipinskiRuleOf5Failures 2
WienerPathNumber6193
Xlogp 5.92
ZagrebIndex 274
TopoPSA 128.84