LOTUS: Natural Products Online

Q104396049

[object Object]

Name	2',7-dimethoxy-9h,9'h,10h,10'h-[1,1'-biphenanthrene]-2,4,4',7'-tetrol
Wikidata	Q104396049
Mol. formula	C30H26O6
CAS registry number	-
Mol. weight	482.525

Representations

Temporary LOTUS id	LTS0225349
Name	2',7-dimethoxy-9h,9'h,10h,10'h-[1,1'-biphenanthrene]-2,4,4',7'-tetrol
Canonical SMILES	COc1ccc2c(c1)CCc1c-2c(O)cc(O)c1-c1c(OC)cc(O)c2c1CCc1cc(O)ccc1-2
2D SMILES	COc1ccc2c(c1)CCc1c-2c(O)cc(O)c1-c1c(OC)cc(O)c2c1CCc1cc(O)ccc1-2
IUPAC name	2',7-dimethoxy-9H,9'H,10H,10'H-[1,1'-biphenanthrene]-2,4,4',7'-tetrol
InChI	InChI=1S/C30H26O6/c1-35-18-6-10-20-16(12-18)4-7-21-27(20)23(32)13-24(33)29(21)30-22-8-3-15-11-17(31)5-9-19(15)28(22)25(34)14-26(30)36-2/h5-6,9-14,31-34H,3-4,7-8H2,1-2H3
InChIKey	DQWYLIVULYTBHC-UHFFFAOYSA-N
Deep SMILES	could not be computed
Murcko Framework	c1ccc2c(c1)-c3cccc(-c4cccc5-c6ccccc6CCc54)c3CC2

Organism taxonomy

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Orchidaceae	Thunia	Thunia alba

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Orchidaceae	Eria	Eria lasiopetala

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Orchidaceae	Bletilla	Bletilla striata

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Orchidaceae	Arundina	Arundina graminifolia

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Orchidaceae	Bulbophyllum	Bulbophyllum reptans

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Orchidaceae	Eria	Eria lasiopetala

Chemical ontology

Pathway	Superclass	Class
Shikimates and Phenylpropanoids\|Shikimates and Phenylpropanoids	Terphenyls\|Phenanthrenoids	m-Terphenyls\|Phenanthrenes

Molecular Properties

Total atom number	62
Heavy atom number	36
Bond count	41
Number of carbons	30
Minimal number of rings	6
Maximal number of rings	12

Molecular Descriptors

NP-likeness score	1
Alogp	6.48
Alogp2	42.05
Apol	74.9486
Bpol	32.2554
EccentricConnectivityIndexDescriptor	947
FmfDescriptor	0.7778
Fsp3	0.2
FragmentComplexityDescriptor	3229.06
PetitjeanNumber	0.5
LipinskiRuleOf5Failures	1
WienerPathNumber	3591
Xlogp	6.696
ZagrebIndex	206
TopoPSA	99.38