Q105262774

[object Object]
Name(2e)-1-[(2s,3s)-2-[(2r,4e)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3,4-dihydroxy-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
WikidataQ105262774
Mol. formulaC25H28O7
CAS registry number-
Mol. weight440.4866

Representations

Temporary LOTUS idLTS0257787
Name(2e)-1-[(2s,3s)-2-[(2r,4e)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3,4-dihydroxy-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
Canonical SMILESCC(C)(O)/C=C/C[C@@](C)(O)[C@H]1Oc2ccc(C(=O)/C=C/c3ccc(O)cc3)c(O)c2[C@@H]1O
2D SMILESCC(C)(O)C=CCC(C)(O)C1Oc2ccc(C(=O)C=Cc3ccc(O)cc3)c(O)c2C1O
IUPAC name(2E)-1-[(2S,3S)-2-[(2R,4E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3,4-dihydroxy-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
InChIInChI=1S/C25H28O7/c1-24(2,30)13-4-14-25(3,31)23-22(29)20-19(32-23)12-10-17(21(20)28)18(27)11-7-15-5-8-16(26)9-6-15/h4-13,22-23,26,28-31H,14H2,1-3H3/b11-7+,13-4+/t22-,23-,25+/m0/s1
InChIKeySWONFSQDRVSFHS-SYVKIKAQSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccc(cc2CC1)CC=Cc3ccccc3

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apiaceae  Angelica  Angelica keiskei Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsFlavonoidsChalcones

Molecular Properties

Total atom number60
Heavy atom number32
Bond count34
Number of carbons25
Minimal number of rings3
Maximal number of rings4

Molecular Descriptors

NP-likeness score 1.42
Alogp2.95
Alogp28.69
Apol 68.2842
Bpol 33.4838
EccentricConnectivityIndexDescriptor 897
FmfDescriptor 0.5625
Fsp3 0.32
FragmentComplexityDescriptor 2852.07
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber3278
Xlogp 3.358
ZagrebIndex 170
TopoPSA 127.45