NPASS Natural Product

Natural Product: NPC202889

Natural Product ID:	NPC202889
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C34H48O8
Standard InCHIKey:	NMKFVJYUYKWBIK-FZZFIXDZSA-N
Standard InCHI:	InChI=1S/C34H48O8/c1-16(15-35)17(2)29(39)31(42-21(6)37)19(4)27-26(41-20(5)36)14-33(8)23-10-9-22-18(3)28(38)30(40)25-13-34(22,25)24(23)11-12-32(27,33)7/h11,16,18-19,22-23,25-27,30-31,35,40H,2,9-10,12-15H2,1,3-8H3/t16-,18-,19-,22-,23+,25+,26-,27-,30+,31+,32+,33-,34-/m0/s1
Canonical SMILES:	OC[C@@H](C(=C)C(=O)[C@@H]([C@H]([C@H]1[C@@H](OC(=O)C)C[C@@]2([C@]1(C)CC=C1[C@H]2CC[C@@H]2[C@]31C[C@@H]3[C@H](C(=O)[C@H]2C)O)C)C)OC(=O)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
NPO16384	Neoboutonia melleri	Species	Euphorbiaceae	Eukaryota				PMID[22168134]

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Biological Activity

Activity Type	# Activity
Others	3

Activity Type	# Activity
Others	3

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Target ID	Target Type	Target Name	Activity Type	Activity Relation	Value	Reference
NPT2	Others	Unspecified	FC	=	1.9	25918997
NPT2	Others	Unspecified	FC	=	15	10.1007/s00044-008-9122-3
NPT2	Others	Unspecified	FC	=	1.2	17547457

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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 NPC202889 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	175
0.1-0.2	928
0.2-0.3	3070
0.3-0.4	5715
0.4-0.5	9521
0.5-0.6	4325
0.6-0.7	4058
0.7-0.8	2783
0.8-0.85	269
0.85-0.9	32
0.9-0.95	9
0.95-1	4

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Similarity Score	Similarity Level	Natural Product ID
0.8125	Intermediate Similarity	NPC295244
0.813	Intermediate Similarity	NPC279478
0.813	Intermediate Similarity	NPC220757
0.813	Intermediate Similarity	NPC241935
0.813	Intermediate Similarity	NPC196921

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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 NPC202889 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	183
0.1-0.2	1478
0.2-0.3	3708
0.3-0.4	2444
0.4-0.5	803
0.5-0.6	217
0.6-0.7	163
0.7-0.8	106
0.8-0.85	32
0.85-0.9	27
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6767	Remote Similarity	NPD5956	Approved
0.6772	Remote Similarity	NPD7516	Approved
0.6774	Remote Similarity	NPD8133	Approved
0.6786	Remote Similarity	NPD5207	Approved
0.6792	Remote Similarity	NPD7525	Registered

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Structure

NPC202889 OpenBabel07101718192D 42 46 0 0 1 0 0 0 0 0999 V2000 3.1653 5.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5472 3.4190 0.0000 C 0 0 0 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 2.2382 2.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5388 -1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7473 4.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 1.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 -0.9135 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 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 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 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5180 5.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1871 5.1132 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8781 4.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2601 2.2601 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0388 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0563 3.5385 0.0000 C 0 0 0 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 -0.8660 -0.5000 0.0000 C 0 0 2 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 -3.4641 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5388 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9511 1.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9000 3.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5909 3.0032 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 1.0000 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 -2.5981 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8270 6.8074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0388 -0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0345 3.3305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2308 4.6974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5388 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3872 2.7953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 17 2 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 32 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 24 2 0 0 0 0 12 32 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 1 1 6 0 0 0 16 17 1 0 0 0 0 17 29 1 0 0 0 0 18 3 1 6 0 0 0 18 22 1 0 0 0 0 18 28 1 0 0 0 0 19 4 1 1 0 0 0 19 27 1 0 0 0 0 19 31 1 0 0 0 0 20 36 2 0 0 0 0 20 41 1 0 0 0 0 21 37 2 0 0 0 0 21 42 1 0 0 0 0 22 34 1 1 0 0 0 23 24 1 0 0 0 0 23 33 1 6 0 0 0 24 34 1 0 0 0 0 25 30 1 0 0 0 0 25 34 1 1 0 0 0 26 27 1 0 0 0 0 26 41 1 1 0 0 0 27 32 1 1 0 0 0 28 30 1 0 0 0 0 28 38 2 0 0 0 0 29 39 2 0 0 0 0 30 40 1 6 0 0 0 31 29 1 1 0 0 0 31 42 1 0 0 0 0 32 33 1 1 0 0 0 33 8 1 6 0 0 0 34 13 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	57332909
ChEMBL	CHEMBL1951414
ZINC

Physicochemical Properties

Molecular Weight:	584.33
ALogP:	0.2671
MLogP:	4.32
XLogP:	4.326
# Rotatable Bonds:	19
Polar Surface Area:	127.2
# H-Bond Aceptor:	8
# H-Bond Donor:	2
# Rings:	5
# Heavy Atoms:	42

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