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	Secopenitrem D
	Molecular Formula	C37H47NO4
	IUPAC Name*	(2S,3R,6S,8R,9R,12S,15S,20S,21S,23S)-21-(2-hydroxypropan-2-yl)-2,3-dimethyl-24-methylidene-8-prop-1-en-2-yl-7-oxa-30-azaoctacyclo[15.13.0.02,15.03,12.06,11.018,29.019,26.020,23]triaconta-1(17),10,18(29),19(26),27-pentaene-9,12-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=C(C4)C6=C(N5)C=CC7=C6[C@H]8[C@H](C[C@@H]8C(C)(C)O)C(=C)C7)C)O)C)O
	InChI	InChI=1S/C37H47NO4/c1-18(2)32-27(39)17-24-28(42-32)11-12-35(6)36(7)21(10-13-37(24,35)41)15-23-31-26(38-33(23)36)9-8-20-14-19(3)22-16-25(34(4,5)40)30(22)29(20)31/h8-9,17,21-22,25,27-28,30,32,38-41H,1,3,10-16H2,2,4-7H3/t21-,22+,25-,27+,28-,30-,32+,35+,36+,37+/m0/s1
	InChIKey	YZQRMJFPWMHAJV-ZBPZTRHESA-N
	Synonyms	Secopenitrem D; CHEMBL3928169
	CAS	NA
	PubChem CID	122394031
	ChEMBL ID	CHEMBL3928169

*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:	569.8	ALogp:	4.8
HBD:	4	HBA:	4
Rotatable Bonds:	2	Lipinski's rule of five:	Rejected
Polar Surface Area:	85.7	Aromatic Rings:	8
Heavy Atoms:	42	QED Weighted:	0.325

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.281	MDCK Permeability:	0.00000970
Pgp-inhibitor:	0.96	Pgp-substrate:	0.885
Human Intestinal Absorption (HIA):	0.009	20% Bioavailability (F20%):	0.941
30% Bioavailability (F30%):	0.018

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.852	Plasma Protein Binding (PPB):	86.00%
Volume Distribution (VD):	2.015	Fu:	6.71%

ADMET: Metabolism

CYP1A2-inhibitor:	0.044	CYP1A2-substrate:	0.928
CYP2C19-inhibitor:	0.212	CYP2C19-substrate:	0.661
CYP2C9-inhibitor:	0.338	CYP2C9-substrate:	0.091
CYP2D6-inhibitor:	0.073	CYP2D6-substrate:	0.174
CYP3A4-inhibitor:	0.853	CYP3A4-substrate:	0.906

ADMET: Excretion

Clearance (CL):

7.336

Half-life (T1/2):

0.009

ADMET: Toxicity

hERG Blockers:	0.819	Human Hepatotoxicity (H-HT):	0.242
Drug-inuced Liver Injury (DILI):	0.139	AMES Toxicity:	0.015
Rat Oral Acute Toxicity:	0.988	Maximum Recommended Daily Dose:	0.967
Skin Sensitization:	0.117	Carcinogencity:	0.948
Eye Corrosion:	0.003	Eye Irritation:	0.008
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
ENC003329		0.763			D06AWE		0.243
ENC001486		0.676			D0H2JP		0.243
ENC003833		0.579			D02IQY		0.230
ENC003453		0.567			D05VIL		0.230
ENC001499		0.484			D06AEO		0.222
ENC003832		0.478			D0I2SD		0.219
ENC000836		0.475			D01KQA		0.218
ENC003660		0.460			D06YFA		0.218
ENC001492		0.449			D0Z1FX		0.215
ENC001508		0.434			D0T2PL		0.215

*Note: the compound similarity was calculated by RDKIT.