Q27135468

[object Object]
NameTriptogelin c-1
WikidataQ27135468
Mol. formulaC28H36O9
CAS registry number-
Mol. weight516.5811

Representations

Temporary LOTUS idLTS0169487
NameTriptogelin c-1
Canonical SMILESCC(=O)O[C@H]1C[C@@H](C)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccccc4)[C@]2(C)[C@H]1OC(C)=O)[C@H]3OC(C)=O
2D SMILESCC(=O)OC1CC(C)C23OC(C)(C)C(CC(OC(=O)c4ccccc4)C2(C)C1OC(C)=O)C3OC(C)=O
IUPAC name(1S,2R,4S,5R,6R,7S,9R,12R)-4,5,12-tris(acetyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate
InChIInChI=1S/C28H36O9/c1-15-13-21(33-16(2)29)24(35-18(4)31)27(7)22(36-25(32)19-11-9-8-10-12-19)14-20-23(34-17(3)30)28(15,27)37-26(20,5)6/h8-12,15,20-24H,13-14H2,1-7H3/t15-,20-,21+,22+,23-,24+,27-,28-/m1/s1
InChIKeyBGJHHQRHKDDKIR-OKPVOZINSA-N
Deep SMILEScould not be computed
Murcko FrameworkO(Cc1ccccc1)C2CC3COC4(CCCCC24)C3

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Celastraceae  Tripterygium  Tripterygium wilfordii Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Celastraceae  Celastrus  Celastrus orbiculatus Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Celastraceae  Celastrus  Celastrus orbiculatus Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Celastraceae  Microtropis  Microtropis japonica Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Celastraceae  Tripterygium  Tripterygium wilfordii Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsAgarofuran sesquiterpenoids

Molecular Properties

Total atom number73
Heavy atom number37
Bond count40
Number of carbons28
Minimal number of rings4
Maximal number of rings7

Molecular Descriptors

NP-likeness score 1.11
Alogp2.72
Alogp27.38
Apol 80.5025
Bpol 52.7675
EccentricConnectivityIndexDescriptor 739
FmfDescriptor 0.5405
Fsp3 0.6429
FragmentComplexityDescriptor 4444.09
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber3593
Xlogp 4.517
ZagrebIndex 206
TopoPSA 114.43