Q105197289

[object Object]
Name(2s,4ar,10as)-7-(hydroxymethyl)-6-methoxy-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthren-2-ol
WikidataQ105197289
Mol. formulaC19H26O3
CAS registry number-
Mol. weight302.4087

Representations

Temporary LOTUS idLTS0054378
Name(2s,4ar,10as)-7-(hydroxymethyl)-6-methoxy-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthren-2-ol
Canonical SMILESCOc1cc2c(cc1CO)C=C[C@@H]1C(C)(C)[C@@H](O)CC[C@@]21C
2D SMILESCOc1cc2c(cc1CO)C=CC1C2(C)CCC(O)C1(C)C
IUPAC name(2S,4aR,10aS)-7-(hydroxymethyl)-6-methoxy-1,1,4a-trimethyl-1,2,3,4,4a,10a-hexahydrophenanthren-2-ol
InChIInChI=1S/C19H26O3/c1-18(2)16-6-5-12-9-13(11-20)15(22-4)10-14(12)19(16,3)8-7-17(18)21/h5-6,9-10,16-17,20-21H,7-8,11H2,1-4H3/t16-,17+,19+/m1/s1
InChIKeyOQWQQASPTCXQLO-AOIWGVFYSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccc2c(c1)C=CC3CCCCC23

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Phyllanthaceae  Flueggea  Flueggea virosa Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsDiterpenoidsPodocarpane diterpenoids

Molecular Properties

Total atom number48
Heavy atom number22
Bond count24
Number of carbons19
Minimal number of rings3
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1
Alogp2.88
Alogp28.32
Apol 53.1826
Bpol 30.3394
EccentricConnectivityIndexDescriptor 352
FmfDescriptor 0.6364
Fsp3 0.5789
FragmentComplexityDescriptor 2038.03
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber922
Xlogp 3.299
ZagrebIndex 124
TopoPSA 49.69