Q104400275

[object Object]
Name(1s,2s,17s,19r)-12-hydroxy-19-[(2e)-4-hydroxy-3-methylbut-2-en-1-yl]-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4(13),5,9,11,15-pentaene-14,18-dione
WikidataQ104400275
Mol. formulaC33H38O7
CAS registry number-
Mol. weight546.6519

Representations

Temporary LOTUS idLTS0004213
Name(1s,2s,17s,19r)-12-hydroxy-19-[(2e)-4-hydroxy-3-methylbut-2-en-1-yl]-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4(13),5,9,11,15-pentaene-14,18-dione
Canonical SMILESCC(C)=CCc1c2c(c(O)c3c1O[C@]14C(=C[C@@H]5C[C@H]1C(C)(C)O[C@@]4(C/C=C(\C)CO)C5=O)C3=O)C=CC(C)(C)O2
2D SMILESCC(C)=CCc1c2c(c(O)c3c1OC14C(=CC5CC1C(C)(C)OC4(CC=C(C)CO)C5=O)C3=O)C=CC(C)(C)O2
IUPAC name(1S,2S,17S,19R)-12-hydroxy-19-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4(13),5,9,11,15-pentaene-14,18-dione
InChIInChI=1S/C33H38O7/c1-17(2)8-9-21-27-20(11-12-30(4,5)38-27)25(35)24-26(36)22-14-19-15-23-31(6,7)40-32(29(19)37,13-10-18(3)16-34)33(22,23)39-28(21)24/h8,10-12,14,19,23,34-35H,9,13,15-16H2,1-7H3/b18-10+/t19-,23+,32+,33-/m1/s1
InChIKeyUWZMGTSPGQXAAP-PVKLYBQVSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2cc3OC45C(=CC6CC5OCC4C6)Cc3cc2C=CC1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Clusiaceae  Garcinia  Garcinia hanburyi Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Clusiaceae  Garcinia  Garcinia gaudichaudii Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Clusiaceae  Garcinia  Garcinia hanburyi Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Clusiaceae  Garcinia  Garcinia hanburyi Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Clusiaceae  Garcinia  Garcinia hanburyi Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsXanthonesPlant xanthones

Molecular Properties

Total atom number78
Heavy atom number40
Bond count45
Number of carbons33
Minimal number of rings6
Maximal number of rings23

Molecular Descriptors

NP-likeness score 1.11
Alogp4.66
Alogp221.75
Apol 89.0321
Bpol 49.2059
EccentricConnectivityIndexDescriptor 884
FmfDescriptor 0.55
Fsp3 0.5152
FragmentComplexityDescriptor 5329.07
PetitjeanNumber 0.4615
LipinskiRuleOf5Failures 1
WienerPathNumber4361
Xlogp 3.181
ZagrebIndex 240
TopoPSA 102.29