LOTUS: Natural Products Online

Q104959632

[object Object]

Name	(1s,3as,4r,6ar)-1,4-bis(4-hydroxy-3-methoxyphenyl)-tetrahydro-1h-furo[3,4-c]furan-3a-ol
Wikidata	Q104959632
Mol. formula	C20H22O7
CAS registry number	-
Mol. weight	374.3852

Representations

Temporary LOTUS id	LTS0119092
Name	(1s,3as,4r,6ar)-1,4-bis(4-hydroxy-3-methoxyphenyl)-tetrahydro-1h-furo[3,4-c]furan-3a-ol
Canonical SMILES	COc1cc([C@H]2OC[C@]3(O)[C@@H](c4ccc(O)c(OC)c4)OC[C@H]23)ccc1O
2D SMILES	COc1cc(C2OCC3(O)C(c4ccc(O)c(OC)c4)OCC23)ccc1O
IUPAC name	(1S,3aS,4R,6aR)-1,4-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-3a-ol
InChI	InChI=1S/C20H22O7/c1-24-16-7-11(3-5-14(16)21)18-13-9-26-19(20(13,23)10-27-18)12-4-6-15(22)17(8-12)25-2/h3-8,13,18-19,21-23H,9-10H2,1-2H3/t13-,18-,19-,20-/m1/s1
InChIKey	CICMVLOHBZPXIT-WNISUXOKSA-N
Deep SMILES	could not be computed
Murcko Framework	O1CC2C(OCC2C1c3ccccc3)c4ccccc4

Organism taxonomy

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Schisandraceae	Schisandra	Schisandra lancifolia

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Apocynaceae	Strophanthus	Strophanthus gratus

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Oleaceae	Olea	Olea europaea
Eukaryota	Archaeplastida	Streptophyta	Oleaceae	Olea	Olea europaea

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Oleaceae	Olea	Olea europaea
Eukaryota	Viridiplantae	Streptophyta	Oleaceae	Olea	Olea europaea

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Echinacea	Echinacea purpurea

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Caprifoliaceae	Valeriana	Valeriana officinalis

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Carduus	Carduus vivariensis

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Eucommiaceae	Eucommia	Eucommia ulmoides

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Caprifoliaceae	Valeriana	Valeriana prionophylla

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Caprifoliaceae	Valeriana	Valeriana microphylla

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Caprifoliaceae	Valeriana	Valeriana laxiflora

Chemical ontology

Pathway	Superclass	Class
Shikimates and Phenylpropanoids	Lignans	Furofuranoid lignans

Molecular Properties

Total atom number	49
Heavy atom number	27
Bond count	30
Number of carbons	20
Minimal number of rings	4
Maximal number of rings	5

Molecular Descriptors

NP-likeness score	1.24
Alogp	1.62
Alogp2	2.61
Apol	55.4834
Bpol	31.7146
EccentricConnectivityIndexDescriptor	581
FmfDescriptor	0.7407
Fsp3	0.4
FragmentComplexityDescriptor	2002.07
PetitjeanNumber	0.4615
LipinskiRuleOf5Failures	0
WienerPathNumber	1830
Xlogp	1.34
ZagrebIndex	150
TopoPSA	97.61