NPASS Natural Product

Natural Product: NPC42549

Natural Product ID:	NPC42549
Common Name:	Isoliensinine
IUPAC Name:	(1R)-1-[[4-hydroxy-3-[[(1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
Synonyms:	Isoliensinine
Molecular Formula:	C37H42N2O6
Standard InCHIKey:	AJPXZTKPPINUKN-FIRIVFDPSA-N
Standard InCHI:	InChI=1S/C37H42N2O6/c1-38-15-13-26-20-36(44-5)37(22-29(26)30(38)16-23-6-9-27(42-3)10-7-23)45-35-18-24(8-11-32(35)40)17-31-28-21-33(41)34(43-4)19-25(28)12-14-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3/t30-,31-/m1/s1
Canonical SMILES:	COc1ccc(cc1)C[C@H]1N(C)CCc2c1cc(Oc1cc(ccc1O)C[C@H]1N(C)CCc3c1cc(O)c(c3)OC)c(c2)OC
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO29675	Nelumbinis plumula	NA	NA	NA				TCMSP*
NPO3478	Nelumbo nucifera	Species	Nelumbonaceae	Eukaryota				TM-MC*

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Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Inhibition	=	59.6	%	1955879

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Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC42549 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	227
0.1-0.2	1170
0.2-0.3	4343
0.3-0.4	8545
0.4-0.5	3566
0.5-0.6	8366
0.6-0.7	3900
0.7-0.8	510
0.8-0.85	99
0.85-0.9	80
0.9-0.95	74
0.95-1	9

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Similarity Score	Similarity Level	Natural Product ID
0.8333	Intermediate Similarity	NPC249996
0.8344	Intermediate Similarity	NPC147091
0.8354	Intermediate Similarity	NPC216816
0.8366	Intermediate Similarity	NPC131204
0.8366	Intermediate Similarity	NPC301050

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Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC42549 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	169
0.1-0.2	728
0.2-0.3	921
0.3-0.4	1720
0.4-0.5	2620
0.5-0.6	1952
0.6-0.7	837
0.7-0.8	190
0.8-0.85	10
0.85-0.9	12
0.9-0.95	2
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7018	Intermediate Similarity	NPD7019	Approved
0.7019	Intermediate Similarity	NPD3594	Approved
0.7019	Intermediate Similarity	NPD3595	Approved
0.7019	Intermediate Similarity	NPD2606	Approved
0.7019	Intermediate Similarity	NPD2605	Approved

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Structure

CID42549 OpenBabel06191715372D 45 50 0 0 1 0 0 0 0 0999 V2000 -2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 2 39 1 0 0 0 0 3 42 1 0 0 0 0 4 43 1 0 0 0 0 5 44 1 0 0 0 0 6 9 1 0 0 0 0 6 23 2 0 0 0 0 7 10 2 0 0 0 0 7 23 1 0 0 0 0 8 11 2 0 0 0 0 8 24 1 0 0 0 0 9 27 2 0 0 0 0 10 27 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 25 1 0 0 0 0 13 15 1 0 0 0 0 13 26 1 0 0 0 0 14 39 1 0 0 0 0 15 38 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 24 2 0 0 0 0 18 35 1 0 0 0 0 19 25 2 0 0 0 0 19 34 1 0 0 0 0 20 26 2 0 0 0 0 20 36 1 0 0 0 0 21 28 2 0 0 0 0 21 33 1 0 0 0 0 22 29 2 0 0 0 0 22 37 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 27 42 1 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 30 16 1 1 0 0 0 30 38 1 0 0 0 0 31 17 1 6 0 0 0 31 39 1 0 0 0 0 32 35 2 0 0 0 0 32 40 1 0 0 0 0 33 34 2 0 0 0 0 33 41 1 0 0 0 0 34 43 1 0 0 0 0 35 45 1 0 0 0 0 36 37 2 0 0 0 0 36 44 1 0 0 0 0 37 45 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5274591
ChEMBL	CHEMBL502370
ZINC

Physicochemical Properties

Molecular Weight:	610.30
ALogP:	-0.4407
MLogP:	4.65
XLogP:	5.524
# Rotatable Bonds:	16
Polar Surface Area:	83.86
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	6
# Heavy Atoms:	45

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