NPASS Natural Product

Natural Product: NPC290902

Natural Product ID:	NPC290902
Common Name:	Pseudopterosin D
IUPAC Name:	[(3R,4R,5R,6S)-6-[[(4R,6S,6aR,9S)-2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate
Synonyms:	Pseudopterosin D
Molecular Formula:	C27H38O7
Standard InCHIKey:	OVRNRPYWXUWKRY-MNOHNQJBSA-N
Standard InCHI:	InChI=1S/C27H38O7/c1-12(2)9-17-10-14(4)18-8-7-13(3)20-22(18)21(17)15(5)23(29)26(20)34-27-25(31)24(30)19(11-32-27)33-16(6)28/h9,13-14,17-19,24-25,27,29-31H,7-8,10-11H2,1-6H3/t13-,14-,17-,18+,19+,24-,25+,27-/m0/s1
Canonical SMILES:	CC(=O)O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)Oc1c(O)c(C)c2c3c1[C@@H](C)CC[C@@H]3[C@H](C[C@@H]2C=C(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
ED50	2
Others	1

Activity Type	# Activity
Organism	3

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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	ED50	=	4	mg/kg	24328269
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	10	mg/kg	12502332
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	75	%	19124664

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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 NPC290902 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	249
0.1-0.2	1053
0.2-0.3	2304
0.3-0.4	4686
0.4-0.5	7015
0.5-0.6	4922
0.6-0.7	6123
0.7-0.8	4105
0.8-0.85	370
0.85-0.9	41
0.9-0.95	7
0.95-1	14

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Similarity Score	Similarity Level	Natural Product ID
0.8176	Intermediate Similarity	NPC156502
0.8176	Intermediate Similarity	NPC209985
0.8176	Intermediate Similarity	NPC263367
0.8176	Intermediate Similarity	NPC29799
0.8182	Intermediate Similarity	NPC114550

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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 NPC290902 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	259
0.1-0.2	858
0.2-0.3	1824
0.3-0.4	2682
0.4-0.5	1851
0.5-0.6	1056
0.6-0.7	519
0.7-0.8	105
0.8-0.85	6
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6765	Remote Similarity	NPD7945	Clinical (unspecified phase)
0.6768	Remote Similarity	NPD2677	Approved
0.6768	Remote Similarity	NPD6190	Approved
0.6772	Remote Similarity	NPD6782	Approved
0.6772	Remote Similarity	NPD6776	Approved

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Structure

NPC290902 OpenBabel07101718322D 34 37 0 0 1 0 0 0 0 0999 V2000 5.5928 1.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7268 2.7287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2627 -3.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5928 -1.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1091 0.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 -0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9948 -3.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8608 -2.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8608 1.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7268 -0.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7818 0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7268 1.7287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1287 -2.7713 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7268 -1.2713 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2582 -0.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4254 0.5163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8608 0.2287 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8608 -1.7713 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7127 0.2581 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1287 -1.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9948 -0.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9948 -1.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6213 -0.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8617 -0.7307 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0799 -1.3542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5637 -1.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1490 -0.9888 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2072 1.1398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7552 0.0217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7926 -1.0960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2290 -2.3430 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 -2.4945 0.8816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6328 -1.6123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 12 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 9 12 2 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 11 19 1 0 0 0 0 11 32 1 0 0 0 0 13 3 1 6 0 0 0 13 20 1 0 0 0 0 14 4 1 6 0 0 0 14 18 1 0 0 0 0 15 21 2 0 0 0 0 15 23 1 0 0 0 0 16 28 2 0 0 0 0 16 33 1 0 0 0 0 17 9 1 1 0 0 0 17 21 1 0 0 0 0 18 8 1 1 0 0 0 18 22 1 0 0 0 0 19 24 1 0 0 0 0 19 33 1 6 0 0 0 20 22 2 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 23 26 2 0 0 0 0 23 29 1 0 0 0 0 24 25 1 0 0 0 0 24 30 1 1 0 0 0 25 27 1 0 0 0 0 25 31 1 6 0 0 0 26 34 1 0 0 0 0 27 32 1 0 0 0 0 27 34 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	21637885
ChEMBL	CHEMBL477537
ZINC

Physicochemical Properties

Molecular Weight:	474.26
ALogP:	1.1923
MLogP:	3.66
XLogP:	5.03
# Rotatable Bonds:	14
Polar Surface Area:	105.45
# H-Bond Aceptor:	5
# H-Bond Donor:	3
# Rings:	4
# Heavy Atoms:	34

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