Q27138580

[object Object]
Name26-deoxyactein
WikidataQ27138580
Mol. formulaC37H56O10
CAS registry number-
Mol. weight660.836

Representations

Temporary LOTUS idLTS0270146
Name26-deoxyactein
Canonical SMILESCC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)C[C@@H]3O[C@]4(C[C@@H](C)[C@@H]3[C@@]12C)OC[C@@]1(C)O[C@@H]41
2D SMILESCC(=O)OC1CC23CC24CCC(OC2OCC(O)C(O)C2O)C(C)(C)C4CCC3C2(C)CC3OC4(CC(C)C3C12C)OCC1(C)OC14
IUPAC name(1R,1'R,2S,3'R,4'R,5R,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-4',5,6',12',17',17'-hexamethyl-18'-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-3'-yl acetate
InChIInChI=1S/C37H56O10/c1-18-12-37(30-33(6,47-30)17-43-37)46-21-13-32(5)23-9-8-22-31(3,4)24(45-29-28(41)27(40)20(39)15-42-29)10-11-35(22)16-36(23,35)14-25(44-19(2)38)34(32,7)26(18)21/h18,20-30,39-41H,8-17H2,1-7H3/t18-,20-,21+,22+,23+,24+,25-,26+,27+,28-,29+,30-,32+,33-,34-,35-,36+,37+/m1/s1
InChIKeyGCMGJWLOGKSUGX-RBKCHLQLSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC2OC2C13OC4CC5C(CCC67CC87CCCCC8CCC56)C4CC3

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Ranunculaceae  Actaea  Actaea racemosa Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Ranunculaceae  Actaea  Actaea racemosa Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Ranunculaceae  Actaea  Actaea cimicifuga Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Ranunculaceae  Actaea  Actaea racemosa Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Ranunculaceae  Actaea  Actaea racemosa Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Ranunculaceae  Actaea  Actaea racemosa Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Terpenoids|TerpenoidsTriterpenoids|TriterpenoidsCucurbitane triterpenoids|Cycloartane triterpenoids

Molecular Properties

Total atom number103
Heavy atom number47
Bond count55
Number of carbons37
Minimal number of rings9
Maximal number of rings26

Molecular Descriptors

NP-likeness score 1
Alogp2.15
Alogp24.63
Apol 110.4804
Bpol 73.6736
EccentricConnectivityIndexDescriptor 1539
FmfDescriptor 0.7234
Fsp3 0.973
FragmentComplexityDescriptor 10159.1
PetitjeanNumber 0.4737
LipinskiRuleOf5Failures 2
WienerPathNumber7502
Xlogp 5.591
ZagrebIndex 304
TopoPSA 136.44