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 E
	Molecular Formula	C37H45NO6
	IUPAC Name*	(1S,2R,5S,6S,8R,9S,10R,12S,15R,16S,25R,27S,28R)-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(30),20,22(29)-tetraene-5,9,28-triol
	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@@]8(C1=C(CC9=C)C=CC(=C71)N6)O)(C)C)C)O)C)O
	InChI	InChI=1S/C37H45NO6/c1-16(2)28-27(39)31-37(44-31)23(42-28)11-12-33(6)34(7)19(10-13-35(33,37)40)29-25-24-21(38-30(25)34)9-8-18-14-17(3)20-15-22(32(4,5)43-29)36(20,41)26(18)24/h8-9,19-20,22-23,27-29,31,38-41H,1,3,10-15H2,2,4-7H3/t19-,20+,22+,23-,27-,28+,29-,31+,33+,34+,35-,36+,37-/m0/s1
	InChIKey	LTCFBVUSILPMGG-BRSLXYMHSA-N
	Synonyms	Penitrem E; 78213-66-8; (1S,2R,5S,6S,8R,9S,10R,12S,15R,16S,25R,27S,28R)-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(30),20,22(29)-tetraene-5,9,28-triol; 6-Dechloropenitrem A; Penitrem A, 6-dechloro-; CHEMBL3220347; DTXSID10999456; CHEBI:190264; 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,7d(5H,7H)-triol,3,3a,6a,8,9,9a,10,11,14,14b,14c,15,16,16a-tetradecahydro-14b,14c,17,17-tetramethyl-10-methylene-2-(1-methylethenyl)-, (2R,3S,3aR,4aS,4bS,6aR,7S,7dR,8S,9aR,14bS,14cR,16aS)-; C20597; 8,8,15a,15b-Tetramethyl-10-methylidene-2-(prop-1-en-2-yl)-3,3a,6,6a,6b,8,8a,9,9a,10,11,15a,15b,16,17,17a-hexadecahydro-2H,4bH-14,15-epiminobenzo[fg]cyclobuta[kl]indeno[1,2-d][3]benzoxocine-3,4b,11c(5H)-triol
	CAS	78213-66-8
	PubChem CID	3086087
	ChEMBL ID	CHEMBL3220347

*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:	599.8	ALogp:	3.5
HBD:	4	HBA:	6
Rotatable Bonds:	1	Lipinski's rule of five:	Rejected
Polar Surface Area:	108.0	Aromatic Rings:	10
Heavy Atoms:	44	QED Weighted:	0.26

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.386	MDCK Permeability:	0.00000904
Pgp-inhibitor:	0.977	Pgp-substrate:	0.994
Human Intestinal Absorption (HIA):	0.037	20% Bioavailability (F20%):	0.804
30% Bioavailability (F30%):	0.928

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.954	Plasma Protein Binding (PPB):	85.14%
Volume Distribution (VD):	2.113	Fu:	6.76%

ADMET: Metabolism

CYP1A2-inhibitor:	0.022	CYP1A2-substrate:	0.967
CYP2C19-inhibitor:	0.07	CYP2C19-substrate:	0.626
CYP2C9-inhibitor:	0.181	CYP2C9-substrate:	0.062
CYP2D6-inhibitor:	0.029	CYP2D6-substrate:	0.645
CYP3A4-inhibitor:	0.657	CYP3A4-substrate:	0.876

ADMET: Excretion

Clearance (CL):

5.749

Half-life (T1/2):

0.071

ADMET: Toxicity

hERG Blockers:	0.931	Human Hepatotoxicity (H-HT):	0.797
Drug-inuced Liver Injury (DILI):	0.355	AMES Toxicity:	0.025
Rat Oral Acute Toxicity:	0.985	Maximum Recommended Daily Dose:	0.99
Skin Sensitization:	0.198	Carcinogencity:	0.93
Eye Corrosion:	0.003	Eye Irritation:	0.011
Respiratory Toxicity:	0.988

*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
ENC001891		0.836			D0KR9U		0.227
ENC001499		0.779			D0W2EK		0.220
ENC001507		0.671			D0Y2YP		0.219
ENC003831		0.656			D06IIB		0.219
ENC005404		0.641			D0AR3J		0.219
ENC001486		0.572			D0M2QH		0.217
ENC003830		0.546			D02JNM		0.214
ENC003833		0.528			D0X7XG		0.214
ENC003453		0.497			D06AEO		0.214
ENC003330		0.434			D05VIL		0.214

*Note: the compound similarity was calculated by RDKIT.