NPASS Natural Product

Natural Product: NPC164183

Natural Product ID:	NPC164183
Common Name:	Seco-Pseudopterosin A
IUPAC Name:	(2S,3S,4R,5R)-2-[[(5R,8S)-2-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxane-3,4,5-triol
Synonyms:
Molecular Formula:	C25H38O6
Standard InCHIKey:	HCVVKZIIXYOYAP-MHZUMLJUSA-N
Standard InCHI:	InChI=1S/C25H38O6/c1-13(2)7-6-8-14(3)17-10-9-15(4)20-18(17)11-16(5)21(27)24(20)31-25-23(29)22(28)19(26)12-30-25/h7,11,14-15,17,19,22-23,25-29H,6,8-10,12H2,1-5H3/t14-,15-,17+,19+,22+,23-,25-/m0/s1
Canonical SMILES:	CC(=CCC[C@@H]([C@H]1CC[C@@H](c2c1cc(C)c(c2O[C@@H]1OC[C@H]([C@H]([C@@H]1O)O)O)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	Isolation Part	Collection Location	Collection Time	Reference
NPO33065	Pseudopterogorgia	Genus	Gorgoniidae	Eukaryota				PMID[2895165]

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Biological Activity

Activity Type	# Activity
Others	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
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	75	%	19921834

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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 NPC164183 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	295
0.1-0.2	1128
0.2-0.3	2385
0.3-0.4	5420
0.4-0.5	6982
0.5-0.6	3758
0.6-0.7	6042
0.7-0.8	4044
0.8-0.85	656
0.85-0.9	128
0.9-0.95	44
0.95-1	7

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Similarity Score	Similarity Level	Natural Product ID
0.844	Intermediate Similarity	NPC9912
0.844	Intermediate Similarity	NPC476345
0.8446	Intermediate Similarity	NPC110763
0.8446	Intermediate Similarity	NPC180953
0.8446	Intermediate Similarity	NPC189239

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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 NPC164183 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	281
0.1-0.2	870
0.2-0.3	1685
0.3-0.4	2720
0.4-0.5	1856
0.5-0.6	993
0.6-0.7	608
0.7-0.8	141
0.8-0.85	6
0.85-0.9	0
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6839	Remote Similarity	NPD2979	Phase 3
0.6839	Remote Similarity	NPD2238	Phase 2
0.6842	Remote Similarity	NPD3018	Phase 2
0.6849	Remote Similarity	NPD3091	Approved
0.6864	Remote Similarity	NPD7833	Phase 2

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Structure

NPC164183 OpenBabel07101719142D 31 33 0 0 1 0 0 0 0 0999 V2000 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 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 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 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 5.1962 -0.0000 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 4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 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 5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 1 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 4.3301 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 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 2.5981 -1.5000 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 -1.7321 -1.0000 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 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 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 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 17 1 0 0 0 0 11 16 2 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 12 30 1 0 0 0 0 14 3 1 6 0 0 0 15 4 1 6 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 14 1 1 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 19 22 1 0 0 0 0 19 26 1 6 0 0 0 20 24 1 0 0 0 0 21 24 2 0 0 0 0 21 27 1 0 0 0 0 22 23 1 0 0 0 0 22 28 1 6 0 0 0 23 25 1 0 0 0 0 23 29 1 1 0 0 0 24 31 1 0 0 0 0 25 30 1 0 0 0 0 25 31 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	21725551
ChEMBL	CHEMBL515480
ZINC

Physicochemical Properties

Molecular Weight:	434.27
ALogP:	1.2963
MLogP:	3.55
XLogP:	5.37
# Rotatable Bonds:	15
Polar Surface Area:	99.38
# H-Bond Aceptor:	4
# H-Bond Donor:	4
# Rings:	3
# Heavy Atoms:	31

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