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	Radicicol
	Molecular Formula	C18H17ClO6
	IUPAC Name*	(4R,6R,8R,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione
	SMILES	C[C@@H]1C[C@@H]2[C@H](O2)/C=C\C=C\C(=O)CC3=C(C(=CC(=C3Cl)O)O)C(=O)O1
	InChI	InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3-/t9-,14-,15-/m1/s1
	InChIKey	WYZWZEOGROVVHK-GTMNPGAYSA-N
	Synonyms	radicicol; Monorden; Monorden A; 12772-57-5; (+)-Monorden A; I60EH8GECX; CHEMBL414883; CHEBI:556075; NSC-294404; (1aR,2Z,4E,14R,15aR)-8-chloro-9,11-dihydroxy-14-methyl-1a,14,15,15a-tetrahydro-6H-oxireno[e][2]benzoxacyclotetradecine-6,12(7H)-dione; Monorderne; RDC; Radicolol; Radisicol; RHI-12648; Microlactone, 1; 1bgq; 2wer; 2zbk; 3cgy; 4egk; MFCD06795865; Radicicol R 2146; 2q8i; MONORDEN [MI]; UNII-I60EH8GECX; RADICICOL R-2146; SCHEMBL868832; BDBM15361; BDBM227589; HMS3648C16; 6H-Oxireno(e)(2)benzoxacyclotetradecin-6,12(7H)-dione, 8-chloro-1a,14,15,15a-tetrahydro-9,11-dihydroxy-14-methyl-; HY-N6769; ZINC13521629; AKOS024456686; CCG-208260; DB03758; NSC 294404; NCGC00344093-06; NCGC00344093-09; BR162744; Radicicol from Diheterospora chlamydosporia; CS-0028899; Radicicol from Diheterospora chlamydosporia, solid; SR-01000946352; SR-01000946352-1; Radicicol, Diheterospora chlamydosporia - CAS 12772-57-5; 5-Cl-6-(7,8-epoxy-10-hydroxy-2-oxo-3,5-undecadienyl)-beta-resorcylic acid mu-lactone; (4R,6R,8R,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.0;{6,8}]nonadeca-1(19),9,11,15,17-pentaene-2,13-dione; .BETA.-RESORCYLIC ACID, 5-CHLORO-6-(7,8-EPOXY-10-HYDROXY-2-OXO-3,5-UNDECADIENYL)-, .MU.-LACTONE; RDI
	CAS	12772-57-5
	PubChem CID	6323491
	ChEMBL ID	CHEMBL414883

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Benzene and substituted d Subclass: Benzoic acids and derivat Direct Parent: Hydroxybenzoic acid deriv	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:	364.8	ALogp:	3.4
HBD:	2	HBA:	6
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	96.4	Aromatic Rings:	3
Heavy Atoms:	25	QED Weighted:	0.54

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.92	MDCK Permeability:	0.00001790
Pgp-inhibitor:	0.005	Pgp-substrate:	0.016
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.013
30% Bioavailability (F30%):	0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.131	Plasma Protein Binding (PPB):	97.98%
Volume Distribution (VD):	0.603	Fu:	1.64%

ADMET: Metabolism

CYP1A2-inhibitor:	0.91	CYP1A2-substrate:	0.091
CYP2C19-inhibitor:	0.311	CYP2C19-substrate:	0.066
CYP2C9-inhibitor:	0.827	CYP2C9-substrate:	0.947
CYP2D6-inhibitor:	0.77	CYP2D6-substrate:	0.289
CYP3A4-inhibitor:	0.457	CYP3A4-substrate:	0.217

ADMET: Excretion

Clearance (CL):

9.936

Half-life (T1/2):

0.828

ADMET: Toxicity

hERG Blockers:	0.131	Human Hepatotoxicity (H-HT):	0.813
Drug-inuced Liver Injury (DILI):	0.944	AMES Toxicity:	0.391
Rat Oral Acute Toxicity:	0.741	Maximum Recommended Daily Dose:	0.957
Skin Sensitization:	0.753	Carcinogencity:	0.664
Eye Corrosion:	0.005	Eye Irritation:	0.492
Respiratory Toxicity:	0.902

*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
ENC004730		0.588			D07MGA		0.275
ENC002592		0.544			D0R6BI		0.243
ENC002045		0.493			D01XDL		0.228
ENC002927		0.429			D0AZ8C		0.219
ENC005703		0.380			D0C1SF		0.218
ENC005418		0.372			D0R9WP		0.214
ENC003934		0.366			D0I9HF		0.214
ENC005138		0.358			D0H6QU		0.212
ENC005939		0.354			D01XWG		0.211
ENC003117		0.354			D0R6RC		0.211

*Note: the compound similarity was calculated by RDKIT.