NPASS Natural Product

Natural Product: NPC84383

Natural Product ID:	NPC84383
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C42H72O3
Standard InCHIKey:	BIRNPJCAAKNGGH-JNUUMGRKSA-N
Standard InCHI:	InChI=1S/C42H72O3/c1-9-10-11-12-13-14-15-16-17-20-36(43)45-35-24-27-41-30-42(41)29-28-39(7)32(31(2)19-18-25-37(3,4)44)23-26-40(39,8)34(42)22-21-33(41)38(35,5)6/h18,25,31-35,44H,9-17,19-24,26-30H2,1-8H3/b25-18+/t31-,32-,33+,34+,35+,39-,40+,41-,42+/m1/s1
Canonical SMILES:	CCCCCCCCCCCC(=O)O[C@H]1CC[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](C/C=C/C(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
NPO28952	Sapium haematospermum	Species	Euphorbiaceae	Eukaryota				PMID[15104489]

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Biological Activity

Activity Type	# Activity
MIC	1

Activity Type	# Activity
Organism	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	>	128	ug/ml	11000037

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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 NPC84383 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	130
0.1-0.2	750
0.2-0.3	2875
0.3-0.4	7225
0.4-0.5	8965
0.5-0.6	4228
0.6-0.7	4462
0.7-0.8	2093
0.8-0.85	153
0.85-0.9	8
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.7935	Intermediate Similarity	NPC470558
0.7935	Intermediate Similarity	NPC215893
0.7938	Intermediate Similarity	NPC470375
0.7938	Intermediate Similarity	NPC141497
0.7938	Intermediate Similarity	NPC470376

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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 NPC84383 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	142
0.1-0.2	1150
0.2-0.3	3627
0.3-0.4	2691
0.4-0.5	974
0.5-0.6	225
0.6-0.7	239
0.7-0.8	109
0.8-0.85	4
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
0.6633	Remote Similarity	NPD6902	Approved
0.6633	Remote Similarity	NPD5369	Approved
0.6634	Remote Similarity	NPD5280	Approved
0.6634	Remote Similarity	NPD4694	Approved
0.6634	Remote Similarity	NPD5786	Approved

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Structure

NPC84383 OpenBabel07101719192D 45 49 0 0 1 0 0 0 0 0999 V2000 6.9282 -11.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3230 3.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3096 5.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5175 4.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3253 1.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3253 -0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2793 3.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9703 2.4680 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 0.0000 -2.0000 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 -3.2709 0.5000 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 -5.2574 3.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -0.3090 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 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 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 -2.9921 2.2601 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6831 1.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 1 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 2.5981 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5665 4.5780 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 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 2 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 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3301 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8973 5.3212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 3 37 1 0 0 0 0 4 37 1 0 0 0 0 5 38 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 25 2 0 0 0 0 19 31 1 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 23 26 1 0 0 0 0 23 32 1 0 0 0 0 24 27 1 0 0 0 0 24 35 1 0 0 0 0 25 37 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 28 29 1 0 0 0 0 28 39 1 0 0 0 0 30 41 1 0 0 0 0 30 42 1 0 0 0 0 31 2 1 1 0 0 0 31 32 1 0 0 0 0 32 39 1 6 0 0 0 33 38 1 0 0 0 0 33 41 1 6 0 0 0 34 40 1 1 0 0 0 34 42 1 0 0 0 0 35 38 1 0 0 0 0 35 45 1 6 0 0 0 36 43 2 0 0 0 0 36 45 1 0 0 0 0 37 44 1 0 0 0 0 39 40 1 6 0 0 0 40 8 1 1 0 0 0 41 42 1 1 0 0 0 42 29 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	44566686
ChEMBL	CHEMBL451759
ZINC

Physicochemical Properties

Molecular Weight:	624.55
ALogP:	-0.2425
MLogP:	5.75
XLogP:	16.37
# Rotatable Bonds:	25
Polar Surface Area:	46.53
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	5
# Heavy Atoms:	45

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