LOTUS: Natural Products Online

Q104402555

[object Object]

Name	16-methoxy-14-oxapentacyclo[20.2.2.2¹⁰,¹³.1¹⁵,¹⁹.0²,⁷]nonacosa-1(25),2,4,6,10,12,15(27),16,18,22(26),23,28-dodecaene-5,24-diol
Wikidata	Q104402555
Mol. formula	C29H26O4
CAS registry number	-
Mol. weight	438.5154

Representations

Temporary LOTUS id	LTS0087931
Name	16-methoxy-14-oxapentacyclo[20.2.2.2¹⁰,¹³.1¹⁵,¹⁹.0²,⁷]nonacosa-1(25),2,4,6,10,12,15(27),16,18,22(26),23,28-dodecaene-5,24-diol
Canonical SMILES	COc1ccc2cc1Oc1ccc(cc1)CCc1cc(O)ccc1-c1ccc(cc1O)CC2
2D SMILES	COc1ccc2cc1Oc1ccc(cc1)CCc1cc(O)ccc1-c1ccc(cc1O)CC2
IUPAC name	16-methoxy-14-oxapentacyclo[20.2.2.2¹⁰,¹³.1¹⁵,¹⁹.0²,⁷]nonacosa-1(25),2,4,6,10,12,15(27),16,18,22(26),23,28-dodecaene-5,24-diol
InChI	InChI=1S/C29H26O4/c1-32-28-15-8-21-3-2-20-7-13-26(27(31)16-20)25-14-10-23(30)18-22(25)9-4-19-5-11-24(12-6-19)33-29(28)17-21/h5-8,10-18,30-31H,2-4,9H2,1H3
InChIKey	JYKRDVGMNOVIMG-UHFFFAOYSA-N
Deep SMILES	could not be computed
Murcko Framework	O1c2ccc(cc2)CCc3ccccc3-c4ccc(cc4)CCc5cccc1c5

Organism taxonomy

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Blasiaceae	Blasia	Blasia pusilla

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Monocleaceae	Monoclea	Monoclea forsteri

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Blasiaceae	Blasia	Blasia pusilla

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Marchantiaceae	Marchantia	Marchantia chenopoda

Chemical ontology

Pathway	Superclass	Class
Shikimates and Phenylpropanoids\|Shikimates and Phenylpropanoids	Diarylheptanoids\|Phenanthrenoids	Diarylether type diarylheptanoids\|Phenanthrenes

Molecular Properties

Total atom number	59
Heavy atom number	33
Bond count	37
Number of carbons	29
Minimal number of rings	5
Maximal number of rings	12

Molecular Descriptors

NP-likeness score	1
Alogp	7.39
Alogp2	54.6
Apol	71.5846
Bpol	32.2554
EccentricConnectivityIndexDescriptor	798
FmfDescriptor	0.8788
Fsp3	0.1724
FragmentComplexityDescriptor	2913.04
PetitjeanNumber	0.3571
LipinskiRuleOf5Failures	1
WienerPathNumber	2994
Xlogp	6.948
ZagrebIndex	178
TopoPSA	58.92