NPASS Natural Product

Natural Product: NPC214797

Natural Product ID:	NPC214797
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C34H48O7
Standard InCHIKey:	TWPRESPPOZCYON-ZVYNCBAASA-N
Standard InCHI:	InChI=1S/C34H48O7/c1-18(16-35)19(2)29(39)30(41-23(6)37)21(4)28-26(40-22(5)36)15-32(8)27-10-9-24-20(3)25(38)11-12-33(24)17-34(27,33)14-13-31(28,32)7/h11-12,18,20-21,24,26-28,30,35H,2,9-10,13-17H2,1,3-8H3/t18-,20-,21-,24-,26-,27-,28-,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[C@]13[C@H]2CC[C@@H]2[C@@]3(C1)C=CC(=O)[C@H]2C)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	4

Activity Type	# Activity
Others	4

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Target ID	Target Type	Target Name	Activity Type	Activity Relation	Value	Reference
NPT2	Others	Unspecified	FC	=	1.4	DrugMatrix in vivo data: Pathology
NPT2	Others	Unspecified	FC	=	84	DailyMed
NPT2	Others	Unspecified	FC	=	24	20408555
NPT2	Others	Unspecified	FC	=	2	18293924

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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 NPC214797 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	170
0.1-0.2	827
0.2-0.3	2986
0.3-0.4	5978
0.4-0.5	9359
0.5-0.6	4406
0.6-0.7	4779
0.7-0.8	2213
0.8-0.85	131
0.85-0.9	24
0.9-0.95	7
0.95-1	9

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Similarity Score	Similarity Level	Natural Product ID
0.7944	Intermediate Similarity	NPC69385
0.7944	Intermediate Similarity	NPC18509
0.7946	Intermediate Similarity	NPC275539
0.7946	Intermediate Similarity	NPC189075
0.7946	Intermediate Similarity	NPC469844

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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 NPC214797 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	167
0.1-0.2	1314
0.2-0.3	3601
0.3-0.4	2646
0.4-0.5	871
0.5-0.6	212
0.6-0.7	166
0.7-0.8	130
0.8-0.85	30
0.85-0.9	24
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6838	Remote Similarity	NPD6052	Approved
0.6847	Remote Similarity	NPD7637	Suspended
0.6852	Remote Similarity	NPD5786	Approved
0.6857	Remote Similarity	NPD5369	Approved
0.6875	Remote Similarity	NPD5282	Discontinued

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Structure

NPC214797 OpenBabel07101718322D 41 45 0 0 1 0 0 0 0 0999 V2000 4.8973 5.3212 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 -1.7321 -3.0000 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 4.2709 -1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9847 4.4895 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 -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 -2.5981 -0.5000 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 2.6831 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2500 5.8564 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 3.9192 5.1132 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6102 4.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9921 2.2601 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7709 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6757 3.5385 0.0000 C 0 0 0 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 -2.5981 -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 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 2.6831 1.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6320 3.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3230 3.0032 0.0000 C 0 0 2 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 2 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5591 6.8074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7709 -0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3024 3.3305 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 1.9629 4.6974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2709 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3448 2.7953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 19 2 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 31 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 10 27 1 0 0 0 0 11 12 2 0 0 0 0 11 25 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 15 26 1 0 0 0 0 15 32 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 1 1 6 0 0 0 18 19 1 0 0 0 0 19 29 1 0 0 0 0 20 3 1 6 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 21 4 1 1 0 0 0 21 28 1 0 0 0 0 21 30 1 0 0 0 0 22 36 2 0 0 0 0 22 40 1 0 0 0 0 23 37 2 0 0 0 0 23 41 1 0 0 0 0 24 33 1 1 0 0 0 25 38 2 0 0 0 0 26 28 1 0 0 0 0 26 40 1 1 0 0 0 27 32 1 6 0 0 0 27 34 1 0 0 0 0 28 31 1 1 0 0 0 29 39 2 0 0 0 0 30 29 1 1 0 0 0 30 41 1 0 0 0 0 31 32 1 1 0 0 0 32 8 1 6 0 0 0 33 34 1 1 0 0 0 34 14 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	57332099
ChEMBL	CHEMBL1951408
ZINC

Physicochemical Properties

Molecular Weight:	568.34
ALogP:	0.8483
MLogP:	4.43
XLogP:	6.138
# Rotatable Bonds:	18
Polar Surface Area:	106.97
# H-Bond Aceptor:	7
# H-Bond Donor:	1
# Rings:	5
# Heavy Atoms:	41

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