NPASS Natural Product

Natural Product: NPC137345

Natural Product ID:	NPC137345
Common Name:	(E,6S)-6-[(2R,5S)-5-[(2R,5R)-5-[(2S,5R)-5-[(E,2S)-6-Hydroperoxy-2-Hydroxy-6-Methylhept-4-En-2-Yl]-2-Methyloxolan-2-Yl]Oxolan-2-Yl]-5-Methyloxolan-2-Yl]-2-Methylhept-3-Ene-2,6-Diol
IUPAC Name:	(E,6S)-6-[(2R,5S)-5-[(2R,5R)-5-[(2S,5R)-5-[(E,2S)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylhept-3-ene-2,6-diol
Synonyms:
Molecular Formula:	C30H52O8
Standard InCHIKey:	QLFRXAKUUDRERJ-BOWISWASSA-N
Standard InCHI:	InChI=1S/C30H52O8/c1-25(2,31)15-9-17-27(5,32)21-13-19-29(7,36-21)23-11-12-24(35-23)30(8)20-14-22(37-30)28(6,33)18-10-16-26(3,4)38-34/h9-10,15-16,21-24,31-34H,11-14,17-20H2,1-8H3/b15-9+,16-10+/t21-,22-,23-,24-,27+,28+,29+,30+/m1/s1
Canonical SMILES:	OOC(/C=C/C[C@@]([C@H]1CC[C@@](O1)(C)[C@H]1CC[C@@H](O1)[C@]1(C)CC[C@@H](O1)[C@](C/C=C/C(O)(C)C)(O)C)(O)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	Reference
NPO11072	Geigeria schinzii	Species	Asteraceae	Eukaryota	UNPD*
NPO11530	Heterosigma akashiwo	Species	Chattonellaceae	Eukaryota	UNPD*
NPO12026	Papaver radicatum	Species	Papaveraceae	Eukaryota	UNPD*
NPO12577	Pinus glauca	Species	Pinaceae	Eukaryota	UNPD*
NPO12890	Ophryosporus charua	Species	Asteraceae	Eukaryota	UNPD*
NPO12988	Blainvillea latifolia	Species	Asteraceae	Eukaryota	UNPD*
NPO13494	Prosopis kuntzei	Species	Fabaceae	Eukaryota	UNPD*
NPO13604	Dermocybe cardinalis	Species	Cortinariaceae	Eukaryota	UNPD*
NPO13692	Leontice kiangnanensis	Species	Berberidaceae	Eukaryota	UNPD*
NPO13798	Cheilanthes marantae	Species	Pteridaceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT27	Others	Unspecified		IC50	=	5.3	ug/ml	9873476

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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 NPC137345 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	92
0.1-0.2	842
0.2-0.3	3433
0.3-0.4	10815
0.4-0.5	9043
0.5-0.6	5456
0.6-0.7	1142
0.7-0.8	62
0.8-0.85	2
0.85-0.9	1
0.9-0.95	0
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.6593	Remote Similarity	NPC292809
0.6593	Remote Similarity	NPC290731
0.6596	Remote Similarity	NPC239517
0.6596	Remote Similarity	NPC477866
0.6596	Remote Similarity	NPC477865

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 NPC137345 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	113
0.1-0.2	1464
0.2-0.3	4160
0.3-0.4	2530
0.4-0.5	698
0.5-0.6	158
0.6-0.7	38
0.7-0.8	0
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
0.56	Remote Similarity	NPD5785	Approved
0.561	Remote Similarity	NPD1145	Discontinued
0.5619	Remote Similarity	NPD7639	Approved
0.5619	Remote Similarity	NPD7640	Approved
0.5625	Remote Similarity	NPD6400	Clinical (unspecified phase)

Showing 1 to 5 of 83 entries

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Structure

CID137345 OpenBabel06191715492D 38 40 0 0 1 0 0 0 0 0999 V2000 -3.7253 -4.2876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8608 -5.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9103 -3.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1671 -2.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3118 -1.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3359 -0.8124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5037 -1.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7446 0.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5924 -3.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6720 -2.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5037 0.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5378 0.7865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9576 -0.5968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 -1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4360 -4.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9811 -3.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5260 -3.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6939 -2.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0240 -0.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 -1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9053 -1.5955 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4067 -0.9135 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5561 -0.4710 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9932 -0.0522 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5024 -4.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9592 -3.4394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6824 -2.2248 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3849 -1.1215 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3947 -1.0156 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9945 -0.1045 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8731 -5.6940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6701 -2.3812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5928 -0.1433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2464 -4.5984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6225 -0.8293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9394 -1.8543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2682 -4.3905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 9 15 2 0 0 0 0 9 17 1 0 0 0 0 10 16 2 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 13 19 1 0 0 0 0 13 21 1 0 0 0 0 14 20 1 0 0 0 0 14 22 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 21 27 1 1 0 0 0 21 36 1 0 0 0 0 22 28 1 1 0 0 0 22 37 1 0 0 0 0 23 11 1 1 0 0 0 23 29 1 0 0 0 0 23 35 1 0 0 0 0 24 12 1 6 0 0 0 24 30 1 0 0 0 0 24 35 1 0 0 0 0 25 31 1 0 0 0 0 26 38 1 0 0 0 0 27 5 1 1 0 0 0 27 32 1 0 0 0 0 28 6 1 6 0 0 0 28 33 1 0 0 0 0 29 7 1 6 0 0 0 29 36 1 0 0 0 0 30 8 1 6 0 0 0 30 37 1 0 0 0 0 34 38 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10896840
ChEMBL	CHEMBL64580
ZINC

Physicochemical Properties

Molecular Weight:	540.37
ALogP:	0.1376
MLogP:	3.88
XLogP:	3.124
# Rotatable Bonds:	23
Polar Surface Area:	117.84
# H-Bond Aceptor:	8
# H-Bond Donor:	4
# Rings:	3
# Heavy Atoms:	38

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