Q27132166

[object Object]
NameTricrocin
WikidataQ27132166
Mol. formulaC38H54O19
CAS registry number-
Mol. weight814.8255

Representations

Temporary LOTUS idLTS0215875
NameTricrocin
Canonical SMILESCC(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
2D SMILESCC(C=CC=C(C)C(=O)OC1OC(CO)C(O)C(O)C1O)=CC=CC=C(C)C=CC=C(C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
IUPAC name(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
InChIInChI=1S/C38H54O19/c1-18(11-7-13-20(3)34(50)56-37-32(48)29(45)26(42)23(16-40)54-37)9-5-6-10-19(2)12-8-14-21(4)35(51)57-38-33(49)30(46)27(43)24(55-38)17-52-36-31(47)28(44)25(41)22(15-39)53-36/h5-14,22-33,36-49H,15-17H2,1-4H3/b6-5+,11-7+,12-8+,18-9+,19-10+,20-13+,21-14+/t22-,23-,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,36-,37+,38+/m1/s1
InChIKeyCZSBHMFVVLYIQQ-DRVLGOCHSA-N
Deep SMILEScould not be computed
Murcko Frameworknot applicable

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Iridaceae  Crocus  Crocus sativus Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Iridaceae  Crocus  Crocus sativus Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Rubiaceae  Gardenia  Gardenia jasminoides Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Iridaceae  Crocus  Crocus sativus Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rubiaceae  Gardenia  Gardenia jasminoides Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Iridaceae  Crocus  Crocus sativus Wikidata logo

Chemical ontology


PathwaySuperclassClass
Terpenoids|TerpenoidsApocarotenoids|ApocarotenoidsMiscellaneous apocarotenoids|Carotenoids (C45, Ψ-Ψ)

Molecular Properties

Total atom number111
Heavy atom number57
Bond count59
Number of carbons38
Minimal number of rings3
Maximal number of rings3

Molecular Descriptors

NP-likeness score 1.86
Alogp-0.98
Alogp20.95
Apol 118.1248
Bpol 72.4452
EccentricConnectivityIndexDescriptor 2993
FmfDescriptor 0.6667
Fsp3 0.5789
FragmentComplexityDescriptor 9577.19
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 4
WienerPathNumber20306
Xlogp 0.323
ZagrebIndex 282
TopoPSA 312.05