LOTUS: Natural Products Online

Q27108038

[object Object]

Name	Podophyllotoxone
Wikidata	Q27108038
Mol. formula	C22H20O8
CAS registry number	-
Mol. weight	412.3902

Representations

Temporary LOTUS id	LTS0203112
Name	Podophyllotoxone
Canonical SMILES	COc1cc([C@@H]2c3cc4c(cc3C(=O)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC
2D SMILES	COc1cc(C2c3cc4c(cc3C(=O)C3COC(=O)C32)OCO4)cc(OC)c1OC
IUPAC name	(11R,15R,16R)-16-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0³,⁷.0¹¹,¹⁵]hexadeca-1,3(7),8-triene-10,14-dione
InChI	InChI=1S/C22H20O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-19H,8-9H2,1-3H3/t13-,18+,19-/m0/s1
InChIKey	ISCQYPPCSYRZOT-BKTGTZMESA-N
Deep SMILES	could not be computed
Murcko Framework	O1c2cc3c(cc2OC1)C(c4ccccc4)C5COCC5C3

Organism taxonomy

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Berberidaceae	Diphylleia	Diphylleia grayi
Eukaryota	Archaeplastida	Streptophyta	Berberidaceae	Podophyllum	Podophyllum versipelle

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Berberidaceae	Diphylleia	Diphylleia grayi
Plantae	Tracheophyta	Berberidaceae	Podophyllum	Podophyllum versipelle

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Berberidaceae	Podophyllum	Podophyllum peltatum

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Berberidaceae	Dysosma	Dysosma versipellis

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Berberidaceae	Podophyllum	Podophyllum peltatum
Eukaryota	Viridiplantae	Streptophyta	Berberidaceae	Dysosma	Dysosma pleiantha

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Berberidaceae	Dysosma	Dysosma pleiantha
Eukaryota	Archaeplastida	Streptophyta	Berberidaceae	Podophyllum	Podophyllum peltatum

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Berberidaceae	Podophyllum	Podophyllum peltatum
Plantae	Tracheophyta	Berberidaceae	Podophyllum	Podophyllum pleianthum
Plantae	Tracheophyta	Berberidaceae	Podophyllum	Podophyllum hexandrum
Plantae	Tracheophyta	Berberidaceae	Podophyllum	Podophyllum majorense

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Berberidaceae	Podophyllum	Podophyllum hexandrum

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Berberidaceae	Dysosma	Dysosma pleiantha

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Berberidaceae	Dysosma	Dysosma versipellis

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Berberidaceae	Podophyllum	Podophyllum hexandrum

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Berberidaceae	Podophyllum	Podophyllum peltatum

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Berberidaceae	Podophyllum	Podophyllum hexandrum
Plantae	Tracheophyta	Berberidaceae	Podophyllum	Podophyllum peltatum

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Berberidaceae	Podophyllum	Podophyllum pleianthum

Chemical ontology

Pathway	Superclass	Class
Shikimates and Phenylpropanoids	Lignans	Arylnaphthalene and aryltetralin lignans

Molecular Properties

Total atom number	50
Heavy atom number	30
Bond count	34
Number of carbons	22
Minimal number of rings	5
Maximal number of rings	11

Molecular Descriptors

NP-likeness score	1.02
Alogp	2.49
Alogp2	6.22
Apol	58.4719
Bpol	35.2761
EccentricConnectivityIndexDescriptor	577
FmfDescriptor	0.7333
Fsp3	0.3636
FragmentComplexityDescriptor	2046.08
PetitjeanNumber	0.4545
LipinskiRuleOf5Failures	0
WienerPathNumber	2119
Xlogp	1.69
ZagrebIndex	170
TopoPSA	89.52