Q105328487

[object Object]
Name(4br,10ar)-8-hydroxy-7,9-dimethoxy-11,11-dimethyl-4bh,10h,10ah-benzo[b]fluoren-5-one
WikidataQ105328487
Mol. formulaC21H22O4
CAS registry number-
Mol. weight338.3978

Representations

Temporary LOTUS idLTS0046374
Name(4br,10ar)-8-hydroxy-7,9-dimethoxy-11,11-dimethyl-4bh,10h,10ah-benzo[b]fluoren-5-one
Canonical SMILESCOc1cc2c(c(OC)c1O)C[C@@H]1[C@@H](C2=O)c2ccccc2C1(C)C
2D SMILESCOc1cc2c(c(OC)c1O)CC1C(C2=O)c2ccccc2C1(C)C
IUPAC name(4bR,10aR)-8-hydroxy-7,9-dimethoxy-11,11-dimethyl-4bH,5H,10H,10aH,11H-benzo[b]fluoren-5-one
InChIInChI=1S/C21H22O4/c1-21(2)14-8-6-5-7-11(14)17-15(21)9-13-12(18(17)22)10-16(24-3)19(23)20(13)25-4/h5-8,10,15,17,23H,9H2,1-4H3/t15-,17+/m1/s1
InChIKeyXIHRWFBCNJIXNK-WBVHZDCISA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccc2c(c1)CC3c4ccccc4CC3C2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Cyperaceae  Carex  Carex distachya Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsStilbenoidsMonomeric stilbenes

Molecular Properties

Total atom number47
Heavy atom number25
Bond count28
Number of carbons21
Minimal number of rings4
Maximal number of rings10

Molecular Descriptors

NP-likeness score 1.02
Alogp3.91
Alogp215.32
Apol 54.8374
Bpol 28.8406
EccentricConnectivityIndexDescriptor 420
FmfDescriptor 0.68
Fsp3 0.381
FragmentComplexityDescriptor 1900.04
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1270
Xlogp 3.426
ZagrebIndex 144
TopoPSA 55.76