NPASS Natural Product

Natural Product: NPC43716

Natural Product ID:	NPC43716
Common Name:	Palodesangren E
IUPAC Name:	(4R,4aS,5S,12bR)-4,5-bis(4-hydroxy-2-methoxyphenyl)-2-methyl-4,4a,5,12b-tetrahydro-3H-isochromeno[4,3-g]chromen-9-one
Synonyms:	Palodesangren E
Molecular Formula:	C31H28O7
Standard InCHIKey:	BKCPZBIJQGQCCP-ODJQGHGISA-N
Standard InCHI:	InChI=1S/C31H28O7/c1-16-10-23(20-7-5-18(32)13-26(20)35-2)30-24(11-16)22-12-17-4-9-29(34)37-25(17)15-28(22)38-31(30)21-8-6-19(33)14-27(21)36-3/h4-9,11-15,23-24,30-33H,10H2,1-3H3/t23-,24-,30-,31+/m0/s1
Canonical SMILES:	COc1cc(O)ccc1[C@H]1Oc2cc3oc(=O)ccc3cc2[C@H]2[C@@H]1[C@@H](CC(=C2)C)c1ccc(cc1OC)O
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
NPO5702	Brosimum rubescens	Species	Moraceae	Eukaryota				PMID[9358642]

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Biological Activity

Activity Type	# Activity
Others	6

Activity Type	# Activity
Individual Protein	3
Others	3

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Inhibition	=	72.3	%	24763261
NPT2	Others	Unspecified		Inhibition	=	49.9	%	24763261
NPT2	Others	Unspecified		Inhibition	=	8.6	%	17067151
NPT299	Individual Protein	Androgen Receptor	Rattus norvegicus	Inhibition	=	62	%	12657284
NPT299	Individual Protein	Androgen Receptor	Rattus norvegicus	Inhibition	=	70.9	%	15454228
NPT299	Individual Protein	Androgen Receptor	Rattus norvegicus	Inhibition	=	60.3	%	15501065

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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 NPC43716 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	224
0.1-0.2	1113
0.2-0.3	2064
0.3-0.4	4876
0.4-0.5	8235
0.5-0.6	2928
0.6-0.7	4671
0.7-0.8	5958
0.8-0.85	604
0.85-0.9	202
0.9-0.95	12
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.854	High Similarity	NPC197351
0.854	High Similarity	NPC86502
0.854	High Similarity	NPC27671
0.854	High Similarity	NPC106914
0.854	High Similarity	NPC246648

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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 NPC43716 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	231
0.1-0.2	896
0.2-0.3	1356
0.3-0.4	2457
0.4-0.5	2173
0.5-0.6	1211
0.6-0.7	631
0.7-0.8	191
0.8-0.85	11
0.85-0.9	4
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7041	Intermediate Similarity	NPD6746	Phase 2
0.7047	Intermediate Similarity	NPD1283	Approved
0.7052	Intermediate Similarity	NPD7286	Phase 2
0.7055	Intermediate Similarity	NPD1778	Approved
0.7056	Intermediate Similarity	NPD7879	Clinical (unspecified phase)

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Structure

NPC43716 OpenBabel07101719252D 38 43 0 0 1 0 0 0 0 0999 V2000 -0.8095 -4.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4764 -1.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8095 2.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2382 -1.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6668 1.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2382 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8573 0.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4286 -0.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0477 -1.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6191 -2.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6191 -1.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4764 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4286 1.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6191 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8095 -3.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4286 -1.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4764 0.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2382 0.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8573 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6191 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8095 -1.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6191 -1.8696 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -1.8696 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4286 -0.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6668 -0.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6191 0.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8095 -0.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0477 -0.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8095 -1.4022 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8095 -0.4674 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2859 1.4022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0477 1.4022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8573 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6668 -1.4022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8095 1.4022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2382 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 35 1 0 0 0 0 3 36 1 0 0 0 0 4 9 2 0 0 0 0 4 17 1 0 0 0 0 5 7 2 0 0 0 0 5 18 1 0 0 0 0 6 8 2 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 29 1 0 0 0 0 10 16 1 0 0 0 0 10 23 1 0 0 0 0 11 16 2 0 0 0 0 12 17 2 0 0 0 0 12 22 1 0 0 0 0 13 18 2 0 0 0 0 13 26 1 0 0 0 0 14 19 2 0 0 0 0 14 27 1 0 0 0 0 15 25 2 0 0 0 0 15 28 1 0 0 0 0 17 25 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 26 2 0 0 0 0 21 27 2 0 0 0 0 21 31 1 0 0 0 0 22 24 1 0 0 0 0 22 28 2 0 0 0 0 23 20 1 1 0 0 0 23 30 1 0 0 0 0 24 11 1 6 0 0 0 24 30 1 0 0 0 0 25 37 1 0 0 0 0 26 35 1 0 0 0 0 27 36 1 0 0 0 0 28 38 1 0 0 0 0 29 34 2 0 0 0 0 29 37 1 0 0 0 0 30 31 1 0 0 0 0 31 38 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10255841
ChEMBL	CHEMBL466573
ZINC

Physicochemical Properties

Molecular Weight:	512.18
ALogP:	-0.1946
MLogP:	4.1
XLogP:	5.038
# Rotatable Bonds:	9
Polar Surface Area:	94.45
# H-Bond Aceptor:	1
# H-Bond Donor:	2
# Rings:	6
# Heavy Atoms:	38

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