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	Chrodrimanin B
	Molecular Formula	C27H32O8
	IUPAC Name*	[(1S,5R,6R,14R,15S,17R,22S)-10,15-dihydroxy-6,14,18,18,22-pentamethyl-8,19-dioxo-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,20-tetraen-5-yl] acetate
	SMILES	C[C@@H]1[C@@H](C2=C(C(=CC3=C2C[C@H]4[C@]5(C=CC(=O)C([C@@H]5C[C@@H]([C@@]4(O3)C)O)(C)C)C)O)C(=O)O1)OC(=O)C
	InChI	InChI=1S/C27H32O8/c1-12-23(34-13(2)28)21-14-9-18-26(5)8-7-19(30)25(3,4)17(26)11-20(31)27(18,6)35-16(14)10-15(29)22(21)24(32)33-12/h7-8,10,12,17-18,20,23,29,31H,9,11H2,1-6H3/t12-,17+,18+,20+,23+,26+,27-/m1/s1
	InChIKey	DYQKBALSPZQWQD-FWEFFTEASA-N
	Synonyms	Chrodrimanin B; 132196-54-4; (1R,2R,7aR,8S,9aR,13aS,13bS)-1-(acetyloxy)-1,8,9,9a,10,13a,13b,14-octahydro-5,8-dihydroxy-2,7a,10,10,13a-pentamethyl-2H,4H-benzo[a]pyrano[3,4-j]xanthene-4,11(7aH)-dione; [(1S,5R,6R,14R,15S,17R,22S)-10,15-dihydroxy-6,14,18,18,22-pentamethyl-8,19-dioxo-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,20-tetraen-5-yl] acetate; CHEMBL3581316; CHEBI:156420; HY-N8472; ZINC169649006; NCGC00385361-01; CS-0144645
	CAS	NA
	PubChem CID	101565496
	ChEMBL ID	CHEMBL3581316

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Prenol lipids Subclass: Terpene lactones Direct Parent: Diterpene lactones	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:	484.5	ALogp:	3.8
HBD:	2	HBA:	8
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	119.0	Aromatic Rings:	5
Heavy Atoms:	35	QED Weighted:	0.57

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.296	MDCK Permeability:	0.00003100
Pgp-inhibitor:	0.973	Pgp-substrate:	0.028
Human Intestinal Absorption (HIA):	0.05	20% Bioavailability (F20%):	0.161
30% Bioavailability (F30%):	0.479

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.696	Plasma Protein Binding (PPB):	82.53%
Volume Distribution (VD):	0.959	Fu:	15.49%

ADMET: Metabolism

CYP1A2-inhibitor:	0.087	CYP1A2-substrate:	0.245
CYP2C19-inhibitor:	0.039	CYP2C19-substrate:	0.273
CYP2C9-inhibitor:	0.448	CYP2C9-substrate:	0.283
CYP2D6-inhibitor:	0.595	CYP2D6-substrate:	0.074
CYP3A4-inhibitor:	0.683	CYP3A4-substrate:	0.469

ADMET: Excretion

Clearance (CL):

3.543

Half-life (T1/2):

0.252

ADMET: Toxicity

hERG Blockers:	0.83	Human Hepatotoxicity (H-HT):	0.866
Drug-inuced Liver Injury (DILI):	0.249	AMES Toxicity:	0.041
Rat Oral Acute Toxicity:	0.95	Maximum Recommended Daily Dose:	0.975
Skin Sensitization:	0.345	Carcinogencity:	0.735
Eye Corrosion:	0.003	Eye Irritation:	0.011
Respiratory Toxicity:	0.961

*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
ENC003164		0.800			D03ZZK		0.279
ENC002386		0.757			D09WYX		0.264
ENC001980		0.356			D01XDL		0.263
ENC003846		0.338			D01XWG		0.263
ENC005151		0.338			D02QJH		0.259
ENC003259		0.331			D0P0HT		0.258
ENC005020		0.329			D02JNM		0.257
ENC006083		0.322			D0F7NQ		0.257
ENC005318		0.319			D0D2TN		0.256
ENC005188		0.319			D0G7KJ		0.255

*Note: the compound similarity was calculated by RDKIT.