Q105243090

[object Object]
Name(1r,5s,5as,9r,9as,9bs)-1,5-dihydroxy-6,6,9a-trimethyl-1h,3h,5h,5ah,7h,8h,9h,9bh-naphtho[1,2-c]furan-9-yl (2e)-3-phenylprop-2-enoate
WikidataQ105243090
Mol. formulaC24H30O5
CAS registry number-
Mol. weight398.4929

Representations

Temporary LOTUS idLTS0194697
Name(1r,5s,5as,9r,9as,9bs)-1,5-dihydroxy-6,6,9a-trimethyl-1h,3h,5h,5ah,7h,8h,9h,9bh-naphtho[1,2-c]furan-9-yl (2e)-3-phenylprop-2-enoate
Canonical SMILESCC1(C)CC[C@@H](OC(=O)/C=C/c2ccccc2)[C@]2(C)[C@@H]3C(=C[C@H](O)[C@@H]12)CO[C@H]3O
2D SMILESCC1(C)CCC(OC(=O)C=Cc2ccccc2)C2(C)C3C(=CC(O)C12)COC3O
IUPAC name(1R,5S,5aS,9R,9aS,9bS)-1,5-dihydroxy-6,6,9a-trimethyl-1H,3H,5H,5aH,6H,7H,8H,9H,9aH,9bH-naphtho[1,2-c]furan-9-yl (2E)-3-phenylprop-2-enoate
InChIInChI=1S/C24H30O5/c1-23(2)12-11-18(29-19(26)10-9-15-7-5-4-6-8-15)24(3)20-16(14-28-22(20)27)13-17(25)21(23)24/h4-10,13,17-18,20-22,25,27H,11-12,14H2,1-3H3/b10-9+/t17-,18+,20+,21-,22+,24+/m0/s1
InChIKeyRPWLIMQSJINJKC-VPFXBPSMSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC2=CCC3CCCC(OCC=Cc4ccccc4)C3C2C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Winteraceae  Zygogynum  Zygogynum pancheri Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsDrimane sesquiterpenoids

Molecular Properties

Total atom number59
Heavy atom number29
Bond count32
Number of carbons24
Minimal number of rings4
Maximal number of rings7

Molecular Descriptors

NP-likeness score 1.01
Alogp3.12
Alogp29.75
Apol 66.2538
Bpol 37.5862
EccentricConnectivityIndexDescriptor 635
FmfDescriptor 0.7931
Fsp3 0.5417
FragmentComplexityDescriptor 3032.05
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber2147
Xlogp 3.504
ZagrebIndex 162
TopoPSA 75.99