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 D
	Molecular Formula	C37H45NO4
	IUPAC Name*	(1S,2R,5S,8R,9R,11S,14R,15S,24S,26S,27S)-14,15,32,32-tetramethyl-23-methylidene-9-prop-1-en-2-yl-10,31-dioxa-17-azanonacyclo[24.4.2.02,15.05,14.06,11.016,30.018,29.021,28.024,27]dotriaconta-6,16(30),18(29),19,21(28)-pentaene-5,8-diol
	SMILES	CC(=C)[C@@H]1[C@@H](C=C2[C@@H](O1)CC[C@]3([C@]2(CC[C@@H]4[C@@]3(C5=C6[C@H]4OC([C@H]7C[C@H]8[C@@H]7C9=C(CC8=C)C=CC(=C96)N5)(C)C)C)O)C)O
	InChI	InChI=1S/C37H45NO4/c1-17(2)31-25(39)16-22-26(41-31)11-12-35(6)36(7)21(10-13-37(22,35)40)32-30-29-24(38-33(30)36)9-8-19-14-18(3)20-15-23(28(20)27(19)29)34(4,5)42-32/h8-9,16,20-21,23,25-26,28,31-32,38-40H,1,3,10-15H2,2,4-7H3/t20-,21+,23+,25-,26+,28+,31-,32+,35-,36-,37-/m1/s1
	InChIKey	XOASTWITKYDKAJ-PPQPEBMASA-N
	Synonyms	penitrem D; 78213-64-6; (1S,2R,5S,8R,9R,11S,14R,15S,24S,26S,27S)-14,15,32,32-tetramethyl-23-methylidene-9-prop-1-en-2-yl-10,31-dioxa-17-azanonacyclo[24.4.2.02,15.05,14.06,11.016,30.018,29.021,28.024,27]dotriaconta-6,16(30),18(29),19,21(28)-pentaene-5,8-diol; (-)-Penitrem D; CHEMBL3900152; DTXSID90999454; CHEBI:138854; Penitrem A, 6-dechloro-23,24-deepoxy-23,24-didehydro-15-deoxy-; 7,8-(Epoxymethano)-4bH-1-benzopyrano(5',6':6,7)indeno(1,2-b)cyclobuta(5,6)benz(5,6)benz(1,2-e)indole-3,4b-diol, 2,3,5,6,6a,7,7d,8,9,9a,10,11,14,14b,14c,15,16,16a-octadecahydro-14b,14c,17,17-tetramethyl-10-methylene-2-(1-methylethenyl)-, (2R,3R,4bS,6aR,7S,7dS,8S,9aS,14bS,14cR,16aS)-; C20596; 8,8,15a,15b-Tetramethyl-10-methylidene-2-(prop-1-en-2-yl)-2,3,5,6,6a,6b,8,8a,9,9a,10,11,11c,15a,15b,16,17,17a-octadecahydro-4bH-14,15-epiminobenzo[fg]cyclobuta[kl]indeno[1,2-d][3]benzoxocine-3,4b-diol
	CAS	78213-64-6
	PubChem CID	3035208
	ChEMBL ID	CHEMBL3900152

*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:	567.8	ALogp:	4.7
HBD:	3	HBA:	4
Rotatable Bonds:	1	Lipinski's rule of five:	Rejected
Polar Surface Area:	74.7	Aromatic Rings:	9
Heavy Atoms:	42	QED Weighted:	0.338

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.208	MDCK Permeability:	0.00001030
Pgp-inhibitor:	0.99	Pgp-substrate:	0.978
Human Intestinal Absorption (HIA):	0.011	20% Bioavailability (F20%):	0.727
30% Bioavailability (F30%):	0.077

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.874	Plasma Protein Binding (PPB):	85.97%
Volume Distribution (VD):	2.411	Fu:	7.43%

ADMET: Metabolism

CYP1A2-inhibitor:	0.024	CYP1A2-substrate:	0.94
CYP2C19-inhibitor:	0.316	CYP2C19-substrate:	0.812
CYP2C9-inhibitor:	0.262	CYP2C9-substrate:	0.103
CYP2D6-inhibitor:	0.098	CYP2D6-substrate:	0.3
CYP3A4-inhibitor:	0.794	CYP3A4-substrate:	0.919

ADMET: Excretion

Clearance (CL):

6.011

Half-life (T1/2):

0.006

ADMET: Toxicity

hERG Blockers:	0.851	Human Hepatotoxicity (H-HT):	0.299
Drug-inuced Liver Injury (DILI):	0.647	AMES Toxicity:	0.019
Rat Oral Acute Toxicity:	0.993	Maximum Recommended Daily Dose:	0.975
Skin Sensitization:	0.111	Carcinogencity:	0.896
Eye Corrosion:	0.003	Eye Irritation:	0.011
Respiratory Toxicity:	0.991

*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
ENC003453		0.829			D06AEO		0.253
ENC001499		0.730			D0P0HT		0.235
ENC003330		0.676			D04GJN		0.233
ENC001507		0.615			D0I2SD		0.233
ENC003329		0.578			D0Y2YP		0.226
ENC001508		0.572			D0L2LS		0.221
ENC003833		0.525			D02JNM		0.221
ENC001891		0.497			D0V4WD		0.219
ENC003660		0.457			D06IIB		0.218
ENC003831		0.441			D06NXY		0.218

*Note: the compound similarity was calculated by RDKIT.