EMNPD

NPs Basic Information
NPs Species Source
NPs Content
NPs Biological Activity
NPs Physi-Chem Properties
NPs ADMET Properties
Similar NPs and Drugs

NPs Basic Information

Download MOL File	Name	Penitrem F
	Molecular Formula	C37H44ClNO5
	IUPAC Name*	(1S,2R,5S,6S,8R,9S,10R,12S,15R,16S,25S,27S,28S)-21-chloro-15,16,33,33-tetramethyl-24-methylidene-10-prop-1-en-2-yl-7,11,32-trioxa-18-azadecacyclo[25.4.2.02,16.05,15.06,8.06,12.017,31.019,30.022,29.025,28]tritriaconta-17(31),19,21,29-tetraene-5,9-diol
	SMILES	CC(=C)[C@@H]1[C@@H]([C@@H]2[C@@]3(O2)[C@@H](O1)CC[C@]4([C@]3(CC[C@@H]5[C@@]4(C6=C7[C@H]5OC([C@H]8C[C@H]9[C@@H]8C1=C7C(=CC(=C1CC9=C)Cl)N6)(C)C)C)O)C)O
	InChI	InChI=1S/C37H44ClNO5/c1-15(2)29-28(40)32-37(44-32)23(42-29)9-10-34(6)35(7)19(8-11-36(34,37)41)30-27-26-22(39-31(27)35)14-21(38)18-12-16(3)17-13-20(24(17)25(18)26)33(4,5)43-30/h14,17,19-20,23-24,28-30,32,39-41H,1,3,8-13H2,2,4-7H3/t17-,19+,20+,23+,24+,28+,29-,30+,32-,34-,35-,36+,37+/m1/s1
	InChIKey	YWORPEZTBDVGCS-JCMMWUKFSA-N
	Synonyms	PENITREM F; 78213-65-7; 15-Deoxypenitrem A; Penitrem A, 15-deoxy-; CHEMBL2272678; DTXSID50999455; CHEBI:176916; 7,8-(Epoxymethano)-2H,6H-cyclobuta(5,6)benz(1,2-e)oxireno(4',4'a)-1-benzopyrano(5',6':6,7)indeno(1,2-b)indole-3,4b(5H)-diol,12-chloro-3,3a,6a,7,7d,8,9,9a,10,11,14,14b,14c,15,16,16a-hexadecahydro-14b,14c,17,17-tetramethyl-10-methylene-2-(1-methylethenyl)-, (2R,3S,3aR,4aS,4bS,6aR,7S,7dS,8S,9aS,14bS,14cR,16aS)-; C20598; (1S,2R,5S,6S,8R,9S,10R,12S,15R,16S,25S,27S,28S)-21-chloro-15,16,33,33-tetramethyl-24-methylidene-10-prop-1-en-2-yl-7,11,32-trioxa-18-azadecacyclo[25.4.2.02,16.05,15.06,8.06,12.017,31.019,30.022,29.025,28]tritriaconta-17(31),19,21,29-tetraene-5,9-diol; 12-Chloro-8,8,15a,15b-tetramethyl-10-methylidene-2-(prop-1-en-2-yl)-3,3a,5,6,6a,6b,8,8a,9,9a,10,11,11c,15a,15b,16,17,17a-octadecahydro-2H,4bH-14,15-epiminobenzo[fg]cyclobuta[kl]indeno[1,2-d][3]benzoxocine-3,4b-diol
	CAS	78213-65-7
	PubChem CID	3086086
	ChEMBL ID	CHEMBL2272678

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Naphthopyrans Subclass: No Rank at Level Subclass Direct Parent: Naphthopyrans	ClassyFire Version 1.0 PMID:27867422

NPs Species Source

	Endophyte ID	Endophyte Name	Family	Genus	Taxonomy ID	GenBank ID	Closest GenBank ID	Reference
	Endophyte ID	Endophyte Name	Family	Genus	Taxonomy ID	GenBank ID	Closest GenBank ID	Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.

**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

	Bioactivity Name	Target ID	Target Name	Target Type	Target Organism	Target Organism ID	Potency of Bioactivity	Activity Type	Value	Unit	Endophyte ID	Endophyte Name
	Bioactivity Name	Target ID	Target Name	Target Type	Target Organism	Target Organism ID	Potency of Bioactivity	Activity Type	Value	Unit	Endophyte ID	Endophyte Name

NPs Physi-Chem Properties

Molecular Weight:	618.2	ALogp:	4.8
HBD:	3	HBA:	5
Rotatable Bonds:	1	Lipinski's rule of five:	Rejected
Polar Surface Area:	87.2	Aromatic Rings:	10
Heavy Atoms:	44	QED Weighted:	0.251

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.319	MDCK Permeability:	0.00001070
Pgp-inhibitor:	0.946	Pgp-substrate:	0.994
Human Intestinal Absorption (HIA):	0.013	20% Bioavailability (F20%):	0.845
30% Bioavailability (F30%):	0.559

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.915	Plasma Protein Binding (PPB):	93.15%
Volume Distribution (VD):	2.279	Fu:	3.07%

ADMET: Metabolism

CYP1A2-inhibitor:	0.041	CYP1A2-substrate:	0.973
CYP2C19-inhibitor:	0.199	CYP2C19-substrate:	0.795
CYP2C9-inhibitor:	0.374	CYP2C9-substrate:	0.062
CYP2D6-inhibitor:	0.079	CYP2D6-substrate:	0.31
CYP3A4-inhibitor:	0.73	CYP3A4-substrate:	0.914

ADMET: Excretion

Clearance (CL):

7.264

Half-life (T1/2):

0.013

ADMET: Toxicity

hERG Blockers:	0.968	Human Hepatotoxicity (H-HT):	0.336
Drug-inuced Liver Injury (DILI):	0.888	AMES Toxicity:	0.017
Rat Oral Acute Toxicity:	0.979	Maximum Recommended Daily Dose:	0.984
Skin Sensitization:	0.462	Carcinogencity:	0.916
Eye Corrosion:	0.003	Eye Irritation:	0.01
Respiratory Toxicity:	0.992

*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs					Similar Drugs
NPs ID	NPs 2D Structure	Similarity Score			TTD ID	Drug 2D Structure	Similarity Score
ENC001499		0.833			D06AEO		0.245
ENC001891		0.783			D06IIB		0.234
ENC003453		0.734			D0W2EK		0.220
ENC001508		0.671			D0Y2YP		0.219
ENC001486		0.615			D0I2SD		0.218
ENC005404		0.599			D0L2LS		0.214
ENC003830		0.527			D0KR9U		0.214
ENC003833		0.509			D0M2QH		0.211
ENC003831		0.445			D04GJN		0.210
ENC003330		0.408			D0M4WA		0.207

*Note: the compound similarity was calculated by RDKIT.