NPASS Natural Product

Natural Product: NPC104345

Natural Product ID:	NPC104345
Common Name:	Indotertine B
IUPAC Name:
Synonyms:	Indotertine B
Molecular Formula:	C33H45N3O3
Standard InCHIKey:	CLQRSQVWBQMYTC-OESDABHNSA-N
Standard InCHI:	InChI=1S/C33H45N3O3/c1-20(2)28-29(38)34-24(30(39)35(28)6)18-33-17-23-21(12-13-26-31(3,4)14-9-15-32(23,26)5)16-27(33)36(19-37)25-11-8-7-10-22(25)33/h7-8,10-11,16,19-20,23-24,26-28H,9,12-15,17-18H2,1-6H3,(H,34,38)/t23-,24-,26-,27+,28-,32+,33-/m0/s1
Canonical SMILES:	O=CN1c2ccccc2[C@@]2([C@H]1C=C1CC[C@@H]3[C@]([C@H]1C2)(C)CCCC3(C)C)C[C@@H]1N=C(O)[C@@H](N(C1=O)C)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
NPO32329	Streptomyces chq-64	Species	Streptomycetaceae	Bacteria				StreptomeDB*

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Biological Activity

Activity Type	# Activity
IC50	5

Activity Type	# Activity
Cell Line	5

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT179	Cell Line	A2780	Homo sapiens	IC50	>	10000	nM	23547884
NPT180	Cell Line	HCT-8	Homo sapiens	IC50	=	6960	nM	23547884
NPT181	Cell Line	Bel-7402	Homo sapiens	IC50	>	10000	nM	23547884
NPT547	Cell Line	BGC-823	Homo sapiens	IC50	>	10000	nM	23547884
NPT81	Cell Line	A549	Homo sapiens	IC50	=	4880	nM	23547884

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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 NPC104345 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	149
0.1-0.2	1023
0.2-0.3	4548
0.3-0.4	16889
0.4-0.5	5248
0.5-0.6	2231
0.6-0.7	749
0.7-0.8	51
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.6612	Remote Similarity	NPC147298
0.6612	Remote Similarity	NPC182057
0.6615	Remote Similarity	NPC469736
0.6615	Remote Similarity	NPC471436
0.6624	Remote Similarity	NPC222466

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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 NPC104345 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	146
0.1-0.2	441
0.2-0.3	734
0.3-0.4	1513
0.4-0.5	3022
0.5-0.6	2603
0.6-0.7	669
0.7-0.8	33
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
0.6522	Remote Similarity	NPD2918	Clinical (unspecified phase)
0.6522	Remote Similarity	NPD4019	Clinical (unspecified phase)
0.6522	Remote Similarity	NPD2919	Clinical (unspecified phase)
0.6524	Remote Similarity	NPD7781	Approved
0.6524	Remote Similarity	NPD7780	Approved

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Structure

CID104345 OpenBabel06191715452D 39 44 0 0 1 0 0 0 0 0999 V2000 2.4307 5.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0568 6.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1231 1.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6090 1.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5060 2.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4945 5.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5465 1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5465 0.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2458 3.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6978 1.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6979 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3963 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2456 0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0950 2.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3965 2.9414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6984 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6985 1.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8493 2.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 -0.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4557 5.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5471 0.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8486 1.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5472 1.4705 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2731 3.2443 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8487 0.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2457 1.4704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8492 0.4900 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8794 4.8308 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2782 3.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6719 4.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0949 1.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3965 1.9608 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8493 1.4706 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7020 3.1419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0957 4.9332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7286 -1.6356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2533 3.8327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6470 4.2424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 31 1 0 0 0 0 4 31 1 0 0 0 0 6 35 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 22 2 0 0 0 0 11 25 2 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 26 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 21 2 0 0 0 0 16 27 1 0 0 0 0 17 23 1 0 0 0 0 17 33 1 0 0 0 0 19 36 1 0 0 0 0 19 37 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 22 33 1 0 0 0 0 23 32 1 1 0 0 0 24 18 1 1 0 0 0 24 30 1 0 0 0 0 24 34 1 0 0 0 0 25 36 1 0 0 0 0 26 31 1 0 0 0 0 26 32 1 1 0 0 0 27 33 1 6 0 0 0 27 36 1 0 0 0 0 28 20 1 1 0 0 0 28 29 1 0 0 0 0 28 35 1 0 0 0 0 29 34 2 0 0 0 0 29 38 1 0 0 0 0 30 35 1 0 0 0 0 30 39 2 0 0 0 0 32 5 1 1 0 0 0 33 18 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	71665546
ChEMBL	CHEMBL2333540
ZINC

Physicochemical Properties

Molecular Weight:	531.35
ALogP:	0.2559
MLogP:	4.43
XLogP:	7.953
# Rotatable Bonds:	11
Polar Surface Area:	73.21
# H-Bond Aceptor:	6
# H-Bond Donor:	1
# Rings:	6
# Heavy Atoms:	39

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