Q105246025

[object Object]
Name(1r,2s,3s,5s,7r,8s,9s,10s,11r)-3,7,9-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecan-10-yl acetate
WikidataQ105246025
Mol. formulaC22H32O6
CAS registry number-
Mol. weight392.4867

Representations

Temporary LOTUS idLTS0075761
Name(1r,2s,3s,5s,7r,8s,9s,10s,11r)-3,7,9-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecan-10-yl acetate
Canonical SMILESC=C1[C@@H]2C[C@H](O)[C@@H]3[C@@](C2)([C@@H]1O)[C@]1(O)OC[C@]32CCCC(C)(C)[C@H]2[C@@H]1OC(C)=O
2D SMILESC=C1C2CC(O)C3C45CCCC(C)(C)C4C(OC(C)=O)C(O)(OC5)C3(C2)C1O
IUPAC name(1R,2S,3S,5S,7R,8S,9S,10S,11R)-3,7,9-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecan-10-yl acetate
InChIInChI=1S/C22H32O6/c1-11-13-8-14(24)15-20-7-5-6-19(3,4)16(20)18(28-12(2)23)22(26,27-10-20)21(15,9-13)17(11)25/h13-18,24-26H,1,5-10H2,2-4H3/t13-,14+,15+,16-,17-,18+,20-,21+,22-/m1/s1
InChIKeyRVGUSIYBDZFWQY-UNIHPGIPSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC23CCCCC3CC1C45CCC(CCC24)C5

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Isodon  Isodon ternifolius Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Isodon  Isodon ternifolius Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsDiterpenoidsKaurane and Phyllocladane diterpenoids

Molecular Properties

Total atom number60
Heavy atom number28
Bond count32
Number of carbons22
Minimal number of rings5
Maximal number of rings15

Molecular Descriptors

NP-likeness score 1.01
Alogp1.16
Alogp21.34
Apol 64.8694
Bpol 39.7726
EccentricConnectivityIndexDescriptor 406
FmfDescriptor 0.6429
Fsp3 0.8636
FragmentComplexityDescriptor 3340.06
PetitjeanNumber 0.375
LipinskiRuleOf5Failures 0
WienerPathNumber1500
Xlogp 1.941
ZagrebIndex 176
TopoPSA 96.22