NPASS Natural Product

Natural Product: NPC228669

Natural Product ID:	NPC228669
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C28H38O4
Standard InCHIKey:	JCDWJZKYFNMRNW-AHYGXKIUSA-N
Standard InCHI:	InChI=1S/C28H38O4/c1-14-15(2)26(30)32-24(14)25-16(3)23-22(31-25)13-21-19-7-6-17-12-18(29)8-10-27(17,4)20(19)9-11-28(21,23)5/h8,10,12,14-16,19-25H,6-7,9,11,13H2,1-5H3/t14-,15-,16+,19-,20+,21+,22+,23+,24+,25-,27+,28+/m1/s1
Canonical SMILES:	O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]1[C@@H]2[C@H](C)[C@@H](O1)[C@H]1OC(=O)[C@@H]([C@H]1C)C)C)C
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
NPO25915	Sinularia brassica	Species	Alcyoniidae	Eukaryota				PMID[24128077]

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Biological Activity

Activity Type	# Activity
ED50	3

Activity Type	# Activity
Cell Line	3

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT112	Cell Line	MOLT-4	Homo sapiens	ED50	=	4.8	nM	12193024
NPT139	Cell Line	HT-29	Homo sapiens	ED50	=	4.8	nM	22620987
NPT168	Cell Line	P388	Mus musculus	ED50	=	9.1	nM	12193024

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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 NPC228669 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	167
0.1-0.2	887
0.2-0.3	3152
0.3-0.4	6780
0.4-0.5	9048
0.5-0.6	4343
0.6-0.7	5054
0.7-0.8	1392
0.8-0.85	55
0.85-0.9	8
0.9-0.95	2
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.7685	Intermediate Similarity	NPC474330
0.7685	Intermediate Similarity	NPC221421
0.7685	Intermediate Similarity	NPC474207
0.7685	Intermediate Similarity	NPC159442
0.7685	Intermediate Similarity	NPC95585

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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 NPC228669 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	163
0.1-0.2	1299
0.2-0.3	3846
0.3-0.4	2550
0.4-0.5	780
0.5-0.6	229
0.6-0.7	156
0.7-0.8	126
0.8-0.85	11
0.85-0.9	1
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6641	Remote Similarity	NPD8336	Approved
0.6667	Remote Similarity	NPD7632	Discontinued
0.6667	Remote Similarity	NPD7732	Phase 3
0.6667	Remote Similarity	NPD4137	Phase 3
0.6667	Remote Similarity	NPD5785	Approved

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Structure

NPC228669 OpenBabel07101719252D 32 37 0 0 1 0 0 0 0 0999 V2000 1.7601 -1.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0201 -0.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8480 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6567 0.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9820 4.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1160 3.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5801 2.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9820 1.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7141 2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1160 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7141 4.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2989 2.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -1.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -1.6180 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7111 -0.0302 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8480 3.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5801 3.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1160 2.5878 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9820 2.0878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2500 2.0878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7111 1.5878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2989 0.7788 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9511 -0.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7601 0.2788 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8480 2.5878 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2500 1.0878 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4461 4.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 -0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7601 1.2788 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 6 7 1 0 0 0 0 6 17 1 0 0 0 0 8 10 2 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 21 1 0 0 0 0 14 1 1 6 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 15 2 1 1 0 0 0 15 26 1 0 0 0 0 16 3 1 6 0 0 0 16 23 1 0 0 0 0 16 25 1 0 0 0 0 17 27 1 0 0 0 0 18 29 2 0 0 0 0 19 7 1 6 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 27 1 1 0 0 0 21 28 1 1 0 0 0 22 13 1 1 0 0 0 22 23 1 0 0 0 0 22 31 1 0 0 0 0 23 28 1 1 0 0 0 24 25 1 0 0 0 0 24 32 1 6 0 0 0 25 31 1 6 0 0 0 26 30 2 0 0 0 0 26 32 1 0 0 0 0 27 4 1 1 0 0 0 28 5 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	72703679
ChEMBL	CHEMBL2431874
ZINC

Physicochemical Properties

Molecular Weight:	438.28
ALogP:	1.455
MLogP:	4.1
XLogP:	6.036
# Rotatable Bonds:	6
Polar Surface Area:	52.6
# H-Bond Aceptor:	4
# H-Bond Donor:	0
# Rings:	6
# Heavy Atoms:	32

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