LOTUS: Natural Products Online

Q104394045

[object Object]

Name	(6s)-6-hydroxy-6-(hydroxymethyl)-1-methyl-7h,8h,9h-phenanthro[1,2-b]furan-10,11-dione
Wikidata	Q104394045
Mol. formula	C18H16O5
CAS registry number	-
Mol. weight	312.3173

Representations

Temporary LOTUS id	LTS0118820
Name	(6s)-6-hydroxy-6-(hydroxymethyl)-1-methyl-7h,8h,9h-phenanthro[1,2-b]furan-10,11-dione
Canonical SMILES	Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCC[C@@]2(O)CO
2D SMILES	Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(O)CO
IUPAC name	(6S)-6-hydroxy-6-(hydroxymethyl)-1-methyl-6H,7H,8H,9H,10H,11H-phenanthro[1,2-b]furan-10,11-dione
InChI	InChI=1S/C18H16O5/c1-9-7-23-17-11-4-5-12-10(3-2-6-18(12,22)8-19)14(11)16(21)15(20)13(9)17/h4-5,7,19,22H,2-3,6,8H2,1H3/t18-/m1/s1
InChIKey	TZHMQUSSYNZSTA-GOSISDBHSA-N
Deep SMILES	could not be computed
Murcko Framework	o1ccc2c1-c3ccc4c(c3CC2)CCCC4

Organism taxonomy

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Lamiaceae	Salvia	Salvia miltiorrhiza

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Lamiaceae	Salvia	Salvia miltiorrhiza

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Lamiaceae	Salvia	Salvia miltiorrhiza

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Lamiaceae	Salvia	Salvia miltiorrhiza

Chemical ontology

Pathway	Superclass	Class
Polyketides	Naphthalenes	Naphthoquinones

Molecular Properties

Total atom number	39
Heavy atom number	23
Bond count	26
Number of carbons	18
Minimal number of rings	4
Maximal number of rings	10

Molecular Descriptors

NP-likeness score	1.32
Alogp	2.42
Alogp2	5.85
Apol	46.3587
Bpol	21.3233
EccentricConnectivityIndexDescriptor	381
FmfDescriptor	0.7391
Fsp3	0.3333
FragmentComplexityDescriptor	1258.05
PetitjeanNumber	0.5
LipinskiRuleOf5Failures	0
WienerPathNumber	1015
Xlogp	1.109
ZagrebIndex	134
TopoPSA	87.74