NPASS Natural Product

Natural Product: NPC170487

Natural Product ID:	NPC170487
Common Name:	n.a.
IUPAC Name:
Synonyms:	18-Hydroxyneoboutomellerone
Molecular Formula:	C34H48O8
Standard InCHIKey:	OWFOMRNWEYWSEL-FDQMDRLDSA-N
Standard InCHI:	InChI=1S/C34H48O8/c1-18(15-35)19(2)29(40)30(42-23(6)38)21(4)28-26(41-22(5)37)14-31(7)27-9-8-24-20(3)25(39)10-11-32(24)16-33(27,32)12-13-34(28,31)17-36/h10-11,18,20-21,24,26-28,30,35-36H,2,8-9,12-17H2,1,3-7H3/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(CO)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[22206869]
NPO16384	Neoboutonia melleri	Species	Euphorbiaceae	Eukaryota				PMID[22168134]

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Biological Activity

Activity Type	# Activity
Others	6

Activity Type	# Activity
Others	6

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Target ID	Target Type	Target Name	Activity Type	Activity Relation	Value	Reference
NPT2	Others	Unspecified	FC	=	1.1	3934384
NPT2	Others	Unspecified	FC	=	1.2	9857088
NPT2	Others	Unspecified	FC	=	1.1	23957453
NPT2	Others	Unspecified	FC	=	1.2	20145081
NPT2	Others	Unspecified	FC	=	12	15104480
NPT2	Others	Unspecified	FC	=	12	20624681

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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 NPC170487 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	854
0.2-0.3	3003
0.3-0.4	5940
0.4-0.5	9369
0.5-0.6	4451
0.6-0.7	4713
0.7-0.8	2227
0.8-0.85	124
0.85-0.9	23
0.9-0.95	6
0.95-1	9

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Similarity Score	Similarity Level	Natural Product ID
0.7931	Intermediate Similarity	NPC474906
0.7931	Intermediate Similarity	NPC474181
0.7934	Intermediate Similarity	NPC475194
0.7944	Intermediate Similarity	NPC328162
0.7944	Intermediate Similarity	NPC29410

Showing 1 to 5 of 200 entries

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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 NPC170487 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	168
0.1-0.2	1345
0.2-0.3	3612
0.3-0.4	2630
0.4-0.5	850
0.5-0.6	218
0.6-0.7	163
0.7-0.8	128
0.8-0.85	29
0.85-0.9	18
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6789	Remote Similarity	NPD5786	Approved
0.6792	Remote Similarity	NPD5369	Approved
0.6814	Remote Similarity	NPD5282	Discontinued
0.6827	Remote Similarity	NPD3617	Approved
0.6833	Remote Similarity	NPD5345	Clinical (unspecified phase)

Showing 1 to 5 of 200 entries

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Structure

NPC170487 OpenBabel07101718272D 42 46 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 -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 -0.0000 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 2.6831 -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 1.3253 1.9135 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 -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 1.7321 1.0000 0.0000 C 0 0 2 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 0.3308 2.0181 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 8 9 1 0 0 0 0 8 24 1 0 0 0 0 9 27 1 0 0 0 0 10 11 2 0 0 0 0 10 25 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 13 34 1 0 0 0 0 14 26 1 0 0 0 0 14 31 1 0 0 0 0 15 18 1 0 0 0 0 15 35 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 36 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 37 2 0 0 0 0 22 41 1 0 0 0 0 23 38 2 0 0 0 0 23 42 1 0 0 0 0 24 32 1 1 0 0 0 25 39 2 0 0 0 0 26 28 1 0 0 0 0 26 41 1 1 0 0 0 27 31 1 6 0 0 0 27 33 1 0 0 0 0 28 34 1 1 0 0 0 29 40 2 0 0 0 0 30 29 1 1 0 0 0 30 42 1 0 0 0 0 31 34 1 6 0 0 0 32 33 1 6 0 0 0 33 12 1 6 0 0 0 34 17 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	57331961
ChEMBL	CHEMBL1941158
ZINC

Physicochemical Properties

Molecular Weight:	584.33
ALogP:	-0.2424
MLogP:	4.32
XLogP:	4.584
# 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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