NPASS Natural Product

Natural Product: NPC50274

Natural Product ID:	NPC50274
Common Name:	Bistratamide I
IUPAC Name:
Synonyms:	Bistratamide I
Molecular Formula:	C25H36N6O6S
Standard InCHIKey:	LDXCESZYUWPDOR-RUZYHRDJSA-N
Standard InCHI:	InChI=1S/C25H36N6O6S/c1-10(2)16-22(35)31-19(13(7)32)23(36)29-17(11(3)4)24-26-14(8-37-24)20(33)30-18(12(5)6)25-27-15(9-38-25)21(34)28-16/h8-13,16-19,32H,1-7H3,(H,28,34)(H,29,36)(H,30,33)(H,31,35)/t13-,16+,17+,18+,19+/m1/s1
Canonical SMILES:	C[C@H]([C@@H]1N=C(O)[C@@H](N=C(O)c2csc(n2)[C@@H](N=C(c2nc([C@@H](N=C1O)C(C)C)oc2)O)C(C)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
NPO22842	Lissoclinum bistratum	Species	Didemnidae	Eukaryota				PMID[12608858]

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Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell Line	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	=	9	ug/ml	12608858

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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 NPC50274 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	199
0.1-0.2	8175
0.2-0.3	19408
0.3-0.4	2792
0.4-0.5	169
0.5-0.6	118
0.6-0.7	12
0.7-0.8	9
0.8-0.85	1
0.85-0.9	4
0.9-0.95	1
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.56	Remote Similarity	NPC46313
0.56	Remote Similarity	NPC103452
0.56	Remote Similarity	NPC199461
0.5622	Remote Similarity	NPC315411
0.5641	Remote Similarity	NPC96016

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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 NPC50274 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	117
0.1-0.2	1414
0.2-0.3	4560
0.3-0.4	2769
0.4-0.5	280
0.5-0.6	18
0.6-0.7	3
0.7-0.8	0
0.8-0.85	0
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
0.57	Remote Similarity	NPD6347	Phase 2
0.5806	Remote Similarity	NPD2623	Phase 1
0.6	Remote Similarity	NPD6444	Clinical (unspecified phase)
0.6076	Remote Similarity	NPD9579	Approved
0.6392	Remote Similarity	NPD7896	Approved

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Structure

CID50274 OpenBabel06191715382D 38 40 0 0 1 0 0 0 0 0999 V2000 2.2567 3.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3863 4.8177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3351 3.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8699 2.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4887 -2.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0319 -3.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2785 5.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6769 -0.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4552 0.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3784 3.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8512 2.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4705 -2.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1621 4.8254 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1218 -0.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3434 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4923 3.2964 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9729 1.7738 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4626 -1.2836 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1664 3.8077 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2397 -1.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3588 1.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3898 3.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0621 3.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9883 0.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4330 -0.7756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1062 0.2456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4477 0.2420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4769 2.2778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0777 2.2815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3445 -0.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2855 3.2980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0413 5.3380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2440 -2.2799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2266 2.2609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3859 4.8037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9203 3.8085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1101 0.7484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 12 1 0 0 0 0 8 14 2 0 0 0 0 8 37 1 0 0 0 0 9 15 2 0 0 0 0 9 38 1 0 0 0 0 13 7 1 6 0 0 0 13 32 1 0 0 0 0 14 20 1 0 0 0 0 14 26 1 0 0 0 0 15 21 1 0 0 0 0 15 27 1 0 0 0 0 16 10 1 6 0 0 0 16 22 1 0 0 0 0 16 28 1 0 0 0 0 17 11 1 6 0 0 0 17 24 1 0 0 0 0 17 29 1 0 0 0 0 18 12 1 6 0 0 0 18 25 1 0 0 0 0 18 30 1 0 0 0 0 19 13 1 6 0 0 0 19 23 1 0 0 0 0 19 31 1 0 0 0 0 20 30 2 3 0 0 0 20 33 1 0 0 0 0 21 28 2 3 0 0 0 21 34 1 0 0 0 0 22 31 2 3 0 0 0 22 35 1 0 0 0 0 23 29 2 3 0 0 0 23 36 1 0 0 0 0 24 26 2 0 0 0 0 24 37 1 0 0 0 0 25 27 2 0 0 0 0 25 38 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11092841
ChEMBL	CHEMBL500646
ZINC

Physicochemical Properties

Molecular Weight:	548.24
ALogP:	0.7302
MLogP:	2.78
XLogP:	2.769
# Rotatable Bonds:	16
Polar Surface Area:	217.75
# H-Bond Aceptor:	11
# H-Bond Donor:	5
# Rings:	3
# Heavy Atoms:	38

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