NPASS Natural Product

Natural Product: NPC82503

Natural Product ID:	NPC82503
Common Name:	Albatrelin B
IUPAC Name:	(2R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-methoxy-2,7-dimethylchromen-8-ol
Synonyms:	Albatrelin B
Molecular Formula:	C23H32O3
Standard InCHIKey:	MYIDCWYCVAPNOL-XMQQHFNTSA-N
Standard InCHI:	InChI=1S/C23H32O3/c1-16(2)9-7-10-17(3)11-8-13-23(5)14-12-19-20(25-6)15-18(4)21(24)22(19)26-23/h9,11-12,14-15,24H,7-8,10,13H2,1-6H3/b17-11+/t23-/m1/s1
Canonical SMILES:	COc1cc(C)c(c2c1C=C[C@@](O2)(C)CC/C=C(/CCC=C(C)C)C)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
NPO10941	Albatrellus ovinus	Species	Albatrellaceae	Eukaryota				PMID[23305465]

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Biological Activity

Activity Type	# Activity
IC50	4

Activity Type	# Activity
Cell Line	3
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT116	Cell Line	HL-60	Homo sapiens	IC50	>	40000	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		IC50	>	40000	nM	PubChem BioAssay data set
NPT81	Cell Line	A549	Homo sapiens	IC50	>	40000	nM	23822611
NPT83	Cell Line	MCF7	Homo sapiens	IC50	>	40000	nM	21784631

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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 NPC82503 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	285
0.1-0.2	1289
0.2-0.3	3355
0.3-0.4	9110
0.4-0.5	3808
0.5-0.6	3115
0.6-0.7	5578
0.7-0.8	3598
0.8-0.85	532
0.85-0.9	198
0.9-0.95	20
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.8529	High Similarity	NPC260898
0.8529	High Similarity	NPC164787
0.8529	High Similarity	NPC47398
0.8529	High Similarity	NPC234333
0.8529	High Similarity	NPC61946

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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 NPC82503 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	294
0.1-0.2	936
0.2-0.3	1839
0.3-0.4	2876
0.4-0.5	1566
0.5-0.6	978
0.6-0.7	580
0.7-0.8	81
0.8-0.85	11
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6686	Remote Similarity	NPD4578	Approved
0.6686	Remote Similarity	NPD7311	Approved
0.6687	Remote Similarity	NPD3787	Discontinued
0.6687	Remote Similarity	NPD6599	Discontinued
0.6688	Remote Similarity	NPD7004	Clinical (unspecified phase)

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Structure

NPC82503 OpenBabel07101718322D 26 27 0 0 1 0 0 0 0 0999 V2000 -6.8510 0.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0758 -0.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0567 -1.9836 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 -0.7355 0.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4368 -0.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5391 -0.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4028 -1.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7297 -1.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5050 -0.3105 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 -1.8320 -0.7588 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 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1099 -0.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7638 -1.2765 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 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 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 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 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 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 9 16 2 0 0 0 0 10 17 1 0 0 0 0 11 17 2 0 0 0 0 12 14 2 0 0 0 0 12 19 1 0 0 0 0 13 23 1 0 0 0 0 14 23 1 0 0 0 0 15 18 2 0 0 0 0 15 20 1 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 25 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 26 1 0 0 0 0 23 5 1 6 0 0 0 23 26 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	71524349
ChEMBL	CHEMBL2332229
ZINC

Physicochemical Properties

Molecular Weight:	356.24
ALogP:	3.8978
MLogP:	3.66
XLogP:	5.476
# Rotatable Bonds:	14
Polar Surface Area:	38.69
# H-Bond Aceptor:	0
# H-Bond Donor:	1
# Rings:	2
# Heavy Atoms:	26

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