NPASS Natural Product

Natural Product: NPC473481

Natural Product ID:	NPC473481
Common Name:	(1S,2R,4As,6Ar,6Ar,6Br,8Ar,10S,12Ar,14Bs)-1,2,6B,9,9,12A-Hexamethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-6A-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxycarbonyl-2,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydro-1H-Picene-4A-Carboxylic Acid
IUPAC Name:	(1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Synonyms:
Molecular Formula:	C42H66O15
Standard InCHIKey:	PBSNQNFMNFWRCH-DTJUAWDLSA-N
Standard InCHI:	InChI=1S/C42H66O15/c1-19-9-14-41(36(51)52)15-16-42(37(53)57-35-33(50)31(48)29(46)23(18-44)55-35)21(27(41)20(19)2)7-8-25-39(5)12-11-26(38(3,4)24(39)10-13-40(25,42)6)56-34-32(49)30(47)28(45)22(17-43)54-34/h7,19-20,22-35,43-50H,8-18H2,1-6H3,(H,51,52)/t19-,20+,22-,23-,24+,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,39+,40-,41+,42-/m1/s1
Canonical SMILES:	OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@]2(CC[C@@]2([C@H]3[C@@H](C)[C@H](C)CC2)C(=O)O)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O
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
NPO25311	Guettarda platypoda	Species	Rubiaceae	Eukaryota				PMID[2553871]
NPO26547	Uncaria tomentosa	Species	Rubiaceae	Eukaryota				PMID[2553871]

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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
NPT2516	Organism	Vesicular stomatitis Indiana virus	Vesicular stomatitis Indiana virus	MIC50	=	87000	nM	16441083

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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 NPC473481 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	172
0.1-0.2	904
0.2-0.3	2901
0.3-0.4	5151
0.4-0.5	9390
0.5-0.6	5423
0.6-0.7	3955
0.7-0.8	1926
0.8-0.85	572
0.85-0.9	212
0.9-0.95	117
0.95-1	166

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Similarity Score	Similarity Level	Natural Product ID
0.934	High Similarity	NPC212968
0.9352	High Similarity	NPC473824
0.9352	High Similarity	NPC33012
0.9352	High Similarity	NPC85154
0.9352	High Similarity	NPC309223

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 NPC473481 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	177
0.1-0.2	1401
0.2-0.3	3623
0.3-0.4	2511
0.4-0.5	853
0.5-0.6	353
0.6-0.7	183
0.7-0.8	52
0.8-0.85	5
0.85-0.9	2
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.621	Remote Similarity	NPD4730	Approved
0.6212	Remote Similarity	NPD8080	Discontinued
0.6226	Remote Similarity	NPD6117	Approved
0.6228	Remote Similarity	NPD4753	Phase 2
0.623	Remote Similarity	NPD5141	Approved

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Structure

NPC473481 OpenBabel07101719162D 57 63 0 0 1 0 0 0 0 0999 V2000 1.7050 -3.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.9531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9022 2.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9178 2.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5575 -0.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8525 -1.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7050 -0.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5575 -2.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7050 1.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2625 0.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4100 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8525 1.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5575 -1.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7050 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8525 0.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5249 1.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8525 5.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7050 -2.9531 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8525 -2.4609 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6724 1.4766 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 4.9219 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5575 1.4766 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7050 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2625 1.4766 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8525 -1.4766 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6724 0.4922 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8525 5.4141 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8200 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7050 4.9219 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9675 0.4922 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7050 3.9375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9675 1.4766 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8525 3.4453 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5575 -0.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4100 1.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5575 0.4922 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8525 0.4922 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7050 -0.9844 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 -9.3774 1.4766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8525 6.3984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5249 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8525 6.3984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8200 -0.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5575 5.4141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1150 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5575 3.4453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5575 0.4922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4100 -0.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8525 2.4609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8200 1.9687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.9375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1150 1.9687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8525 2.4609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 38 1 0 0 0 0 4 38 1 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 7 21 2 0 0 0 0 8 25 1 0 0 0 0 9 14 1 0 0 0 0 9 19 1 0 0 0 0 10 13 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 1 1 1 0 0 0 19 20 1 0 0 0 0 20 2 1 6 0 0 0 20 27 1 0 0 0 0 21 27 1 0 0 0 0 21 42 1 0 0 0 0 22 17 1 1 0 0 0 22 28 1 0 0 0 0 22 54 1 0 0 0 0 23 18 1 6 0 0 0 23 29 1 0 0 0 0 23 55 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 6 0 0 0 25 39 1 6 0 0 0 25 40 1 0 0 0 0 26 38 1 0 0 0 0 26 56 1 6 0 0 0 27 41 1 1 0 0 0 28 30 1 0 0 0 0 28 45 1 6 0 0 0 29 31 1 0 0 0 0 29 46 1 1 0 0 0 30 32 1 0 0 0 0 30 47 1 1 0 0 0 31 33 1 0 0 0 0 31 48 1 6 0 0 0 32 34 1 0 0 0 0 32 49 1 6 0 0 0 33 35 1 0 0 0 0 33 50 1 1 0 0 0 34 54 1 0 0 0 0 34 56 1 1 0 0 0 35 55 1 0 0 0 0 35 57 1 6 0 0 0 36 51 2 0 0 0 0 36 52 1 0 0 0 0 37 53 2 0 0 0 0 37 57 1 0 0 0 0 39 5 1 6 0 0 0 40 42 1 1 0 0 0 41 36 1 6 0 0 0 42 37 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	44567120
ChEMBL	CHEMBL443103
ZINC

Physicochemical Properties

Molecular Weight:	810.44
ALogP:	-3.0493
MLogP:	4.43
XLogP:	4.863
# Rotatable Bonds:	23
Polar Surface Area:	253.13
# H-Bond Aceptor:	15
# H-Bond Donor:	9
# Rings:	7
# Heavy Atoms:	57

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