Q104912143

[object Object]
NameAngustifodilactone
WikidataQ104912143
Mol. formulaC30H42O8
CAS registry number-
Mol. weight530.6508

Representations

Temporary LOTUS idLTS0213192
NameAngustifodilactone
Canonical SMILESCC1(C)OC(=O)C=C[C@]23C[C@]24C[C@H](O)[C@]2(C)[C@@H]([C@@](C)(O)[C@H]5CC=C(CO)C(=O)O5)CC[C@@]2(C)[C@@H]4C[C@H](O)[C@@H]13
2D SMILESCC1(C)OC(=O)C=CC23CC24CC(O)C2(C)C(C(C)(O)C5CC=C(CO)C(=O)O5)CCC2(C)C4CC(O)C13
IUPAC name(1R,3S,9S,10S,12S,13S,16S,17R,18S)-10,18-dihydroxy-16-[(1R)-1-hydroxy-1-[(2R)-5-(hydroxymethyl)-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.0¹,³.0³,⁹.0¹³,¹⁷]nonadec-4-en-6-one
InChIInChI=1S/C30H42O8/c1-25(2)23-17(32)12-19-26(3)10-8-18(28(5,36)21-7-6-16(14-31)24(35)37-21)27(26,4)20(33)13-30(19)15-29(23,30)11-9-22(34)38-25/h6,9,11,17-21,23,31-33,36H,7-8,10,12-15H2,1-5H3/t17-,18-,19-,20-,21+,23-,26-,27-,28+,29+,30-/m0/s1
InChIKeyAGZMSHUZAZHKKN-LDUYZNKBSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC=CC23CC43CCC5C(CCC5C4CCC2C1)CC6OCC=CC6

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Schisandraceae  Kadsura  Kadsura angustifolia Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsCycloartane triterpenoids

Molecular Properties

Total atom number80
Heavy atom number38
Bond count43
Number of carbons30
Minimal number of rings6
Maximal number of rings18

Molecular Descriptors

NP-likeness score 1.21
Alogp1.4
Alogp21.95
Apol 87.2213
Bpol 51.6627
EccentricConnectivityIndexDescriptor 1004
FmfDescriptor 0.6842
Fsp3 0.8
FragmentComplexityDescriptor 5819.08
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber4060
Xlogp 2.995
ZagrebIndex 236
TopoPSA 133.52