LOTUS: Natural Products Online

Q104399758

[object Object]

Name	2-methoxy-4-{3-methyl-5-[(1e)-prop-1-en-1-yl]-1-benzofuran-2-yl}phenol
Wikidata	Q104399758
Mol. formula	C19H18O3
CAS registry number	-
Mol. weight	294.3451

Representations

Temporary LOTUS id	LTS0196816
Name	2-methoxy-4-{3-methyl-5-[(1e)-prop-1-en-1-yl]-1-benzofuran-2-yl}phenol
Canonical SMILES	C/C=C/c1ccc2oc(-c3ccc(O)c(OC)c3)c(C)c2c1
2D SMILES	CC=Cc1ccc2oc(-c3ccc(O)c(OC)c3)c(C)c2c1
IUPAC name	2-methoxy-4-{3-methyl-5-[(1E)-prop-1-en-1-yl]-1-benzofuran-2-yl}phenol
InChI	InChI=1S/C19H18O3/c1-4-5-13-6-9-17-15(10-13)12(2)19(22-17)14-7-8-16(20)18(11-14)21-3/h4-11,20H,1-3H3/b5-4+
InChIKey	HMGCTPMQYVGXSC-SNAWJCMRSA-N
Deep SMILES	could not be computed
Murcko Framework	o1c2ccccc2cc1-c3ccccc3

Organism taxonomy

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Piperaceae	Piper	Piper regnellii

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Piperaceae	Piper	Piper regnellii

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Eupomatiaceae	Eupomatia	Eupomatia bennettii

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Piperaceae	Piper	Piper regnellii

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Piperaceae	Piper	Piper regnellii

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Piperaceae	Piper	Piper regnellii

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Piperaceae	Piper	Piper decurrens

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Piperaceae	Piper	Piper regnellii

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Eupomatiaceae	Eupomatia	Eupomatia laurina

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Piperaceae	Piper	Piper regnellii

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Lauraceae	Caryodaphnopsis	Caryodaphnopsis baviensis

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Piperaceae	Piper	Piper solmsianum

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Piperaceae	Piper	Piper aequale

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Magnoliaceae	Magnolia	Magnolia yunnanensis

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Lauraceae	Caryodaphnopsis	Caryodaphnopsis tonkinensis

Chemical ontology

Pathway	Superclass	Class
Shikimates and Phenylpropanoids\|Shikimates and Phenylpropanoids	Lignans\|	\|

Molecular Properties

Total atom number	40
Heavy atom number	22
Bond count	24
Number of carbons	19
Minimal number of rings	3
Maximal number of rings	4

Molecular Descriptors

NP-likeness score	1
Alogp	5.1
Alogp2	26.01
Apol	47.8483
Bpol	23.5097
EccentricConnectivityIndexDescriptor	422
FmfDescriptor	0.6818
Fsp3	0.1579
FragmentComplexityDescriptor	1302.03
PetitjeanNumber	0.5
LipinskiRuleOf5Failures	0
WienerPathNumber	1065
Xlogp	4.901
ZagrebIndex	116
TopoPSA	42.6