NPASS Natural Product

Natural Product: NPC256912

Natural Product ID:	NPC256912
Common Name:	Bistratamide G
IUPAC Name:
Synonyms:	Bistratamide G
Molecular Formula:	C25H32N6O5S
Standard InCHIKey:	YDONFAWPMVOOTI-BZSNNMDCSA-N
Standard InCHI:	InChI=1S/C25H32N6O5S/c1-10(2)16-23-26-14(8-35-23)20(32)30-18(12(5)6)25-27-15(9-37-25)21(33)28-17(11(3)4)24-31-19(13(7)36-24)22(34)29-16/h8-12,16-18H,1-7H3,(H,28,33)(H,29,34)(H,30,32)/t16-,17-,18-/m0/s1
Canonical SMILES:	CC([C@@H]1N=C(O)c2nc(oc2C)[C@@H](N=C(O)c2nc([C@@H](N=C(c3nc1oc3)O)C(C)C)sc2)C(C)C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO22842	Lissoclinum bistratum	Species	Didemnidae	Eukaryota				PMID[12608858]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell Line	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	=	5	ug/ml	12608858

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 NPC256912 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	235
0.1-0.2	10078
0.2-0.3	17140
0.3-0.4	3074
0.4-0.5	231
0.5-0.6	108
0.6-0.7	14
0.7-0.8	2
0.8-0.85	0
0.85-0.9	1
0.9-0.95	3
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
0.9673	High Similarity	NPC222391
0.9542	High Similarity	NPC201014
0.9542	High Similarity	NPC110129
0.9487	High Similarity	NPC34319
0.9346	High Similarity	NPC217981
0.9026	High Similarity	NPC50274
0.8861	High Similarity	NPC237219
0.7337	Intermediate Similarity	NPC235866
0.7115	Intermediate Similarity	NPC51692
0.6937	Remote Similarity	NPC89592
0.6903	Remote Similarity	NPC214375
0.6867	Remote Similarity	NPC103268
0.6824	Remote Similarity	NPC475390
0.6815	Remote Similarity	NPC135558
0.6768	Remote Similarity	NPC74917
0.6727	Remote Similarity	NPC120917
0.6717	Remote Similarity	NPC315872
0.6584	Remote Similarity	NPC267605
0.6398	Remote Similarity	NPC164006
0.623	Remote Similarity	NPC132662
0.6197	Remote Similarity	NPC49195
0.6064	Remote Similarity	NPC315411
0.6045	Remote Similarity	NPC469801
0.5895	Remote Similarity	NPC475554
0.5889	Remote Similarity	NPC315061
0.5882	Remote Similarity	NPC476830
0.5851	Remote Similarity	NPC216720
0.5837	Remote Similarity	NPC476831
0.5837	Remote Similarity	NPC476826
0.5837	Remote Similarity	NPC476827
0.5825	Remote Similarity	NPC134480
0.582	Remote Similarity	NPC210424
0.5811	Remote Similarity	NPC477219
0.5795	Remote Similarity	NPC473704
0.5785	Remote Similarity	NPC37924
0.5759	Remote Similarity	NPC476828
0.5759	Remote Similarity	NPC325683
0.5736	Remote Similarity	NPC476080
0.5736	Remote Similarity	NPC475534
0.5736	Remote Similarity	NPC161242
0.5727	Remote Similarity	NPC477218
0.5707	Remote Similarity	NPC475330
0.5683	Remote Similarity	NPC299035
0.5683	Remote Similarity	NPC177432
0.5678	Remote Similarity	NPC263485
0.5678	Remote Similarity	NPC25316
0.5678	Remote Similarity	NPC229160
0.5678	Remote Similarity	NPC174652
0.5667	Remote Similarity	NPC476829
0.5658	Remote Similarity	NPC322800
0.5658	Remote Similarity	NPC168135
0.5654	Remote Similarity	NPC56058
0.5654	Remote Similarity	NPC522
0.5644	Remote Similarity	NPC96016
0.5619	Remote Similarity	NPC295653
0.5619	Remote Similarity	NPC107458
0.561	Remote Similarity	NPC329961
0.561	Remote Similarity	NPC122427

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC256912 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	137
0.1-0.2	1484
0.2-0.3	4068
0.3-0.4	3054
0.4-0.5	391
0.5-0.6	25
0.6-0.7	2
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6717	Remote Similarity	NPD6444	Clinical (unspecified phase)
0.6127	Remote Similarity	NPD7896	Approved
0.5885	Remote Similarity	NPD2623	Phase 1

Structure

CID256912 OpenBabel06191716062D 37 40 0 0 1 0 0 0 0 0999 V2000 -5.3957 3.2092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4159 1.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8961 2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9164 4.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3738 -2.8255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4053 -2.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2546 2.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7005 -0.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4592 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8920 2.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3924 3.8291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4784 -2.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7382 3.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1493 -0.7794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3552 0.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0079 1.7894 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4966 3.3254 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4667 -1.2949 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1855 3.8412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2594 -1.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3707 1.7842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0890 3.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0234 0.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3932 3.8395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4368 -0.7824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1335 0.2477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4517 0.2442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4811 2.2978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1048 2.3016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3563 -0.7813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2968 3.3270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2634 -2.2900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2375 2.2760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9463 3.8369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1375 0.7550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8420 3.0638 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 7 13 1 0 0 0 0 8 14 2 0 0 0 0 8 35 1 0 0 0 0 9 15 2 0 0 0 0 9 37 1 0 0 0 0 13 19 2 0 0 0 0 13 36 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 23 1 0 0 0 0 16 29 1 0 0 0 0 17 11 1 6 0 0 0 17 24 1 0 0 0 0 17 28 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 22 1 0 0 0 0 19 31 1 0 0 0 0 20 30 2 3 0 0 0 20 32 1 0 0 0 0 21 28 2 3 0 0 0 21 33 1 0 0 0 0 22 29 2 3 0 0 0 22 34 1 0 0 0 0 23 26 2 0 0 0 0 23 35 1 0 0 0 0 24 31 2 0 0 0 0 24 36 1 0 0 0 0 25 27 2 0 0 0 0 25 37 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10256384
ChEMBL	CHEMBL496043
ZINC

Physicochemical Properties

Molecular Weight:	528.22
ALogP:	1.7083
MLogP:	2.89
XLogP:	4.098
# Rotatable Bonds:	13
Polar Surface Area:	190.96
# H-Bond Aceptor:	9
# H-Bond Donor:	3
# Rings:	4
# Heavy Atoms:	37

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