NPASS Natural Product

Natural Product: NPC109079

Natural Product ID:	NPC109079
Common Name:	Anchusosid 2
IUPAC Name:	(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Synonyms:	anchusosid 2
Molecular Formula:	C48H78O18
Standard InCHIKey:	OGKRHYLZKFTGGO-RWKYVBNUSA-N
Standard InCHI:	InChI=1S/C48H78O18/c1-43(2)14-16-48(42(59)60)17-15-46(6)22(23(48)18-43)8-9-28-45(5)12-11-29(44(3,4)27(45)10-13-47(28,46)7)64-41-38(66-40-36(58)34(56)31(53)25(20-50)62-40)37(32(54)26(21-51)63-41)65-39-35(57)33(55)30(52)24(19-49)61-39/h8,23-41,49-58H,9-21H2,1-7H3,(H,59,60)/t23-,24+,25+,26+,27-,28+,29-,30+,31+,32+,33-,34-,35+,36+,37-,38+,39-,40-,41-,45-,46+,47+,48-/m0/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(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[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
NPO29483	Swartzia schomburgkii	Species	Fabaceae	Eukaryota		Suriname rainforest		PMID[11087583]

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Biological Activity

Activity Type	# Activity
Others	3

Activity Type	# Activity
Organism	3

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	IC12	=	270	ug/ml	21616566
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	IC12	=	200	ug/ml	15921404
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	IC12	=	120	ug/ml	23910596

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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 NPC109079 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	173
0.1-0.2	949
0.2-0.3	3036
0.3-0.4	5897
0.4-0.5	9232
0.5-0.6	5135
0.6-0.7	3794
0.7-0.8	1740
0.8-0.85	424
0.85-0.9	195
0.9-0.95	125
0.95-1	189

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Similarity Score	Similarity Level	Natural Product ID
0.9444	High Similarity	NPC473405
0.9444	High Similarity	NPC471580
0.945	High Similarity	NPC471577
0.945	High Similarity	NPC207738
0.945	High Similarity	NPC477464

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 NPC109079 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	179
0.1-0.2	1483
0.2-0.3	3754
0.3-0.4	2425
0.4-0.5	768
0.5-0.6	330
0.6-0.7	169
0.7-0.8	45
0.8-0.85	4
0.85-0.9	4
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6115	Remote Similarity	NPD8338	Approved
0.6119	Remote Similarity	NPD7830	Approved
0.6119	Remote Similarity	NPD7829	Approved
0.6121	Remote Similarity	NPD7838	Discovery
0.6134	Remote Similarity	NPD7614	Phase 1

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Structure

NPC109079 OpenBabel07101718182D 66 73 0 0 1 0 0 0 0 0999 V2000 -1.8654 -4.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4744 -3.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0562 2.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0697 2.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7086 -0.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8543 1.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8543 0.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8543 -1.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8543 1.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4173 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5630 -0.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4173 -2.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7086 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4173 -1.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5630 -0.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7086 -2.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3975 -1.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5630 2.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9803 -1.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8543 -1.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7086 -1.9730 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3975 -0.4932 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4173 2.9595 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9803 -0.4932 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7086 0.9865 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8543 -0.4932 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4173 0.9865 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2519 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4173 3.9459 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8346 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2519 0.9865 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2716 4.4392 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3975 1.4797 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1259 3.9459 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8346 0.9865 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9803 1.4797 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5432 0.9865 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1259 2.9595 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1259 0.9865 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4173 -0.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5630 -3.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5630 1.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7086 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8543 -0.4932 0.0000 C 0 0 1 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 -2.5630 -1.4797 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2519 -1.9730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7086 2.9595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8346 -1.9730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1062 -0.4932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5630 4.4392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6889 -0.4932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1062 1.4797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2716 5.4257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3975 2.4662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9803 4.4392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4173 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2716 -1.4797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5432 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2716 2.4662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1259 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2716 1.4797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6889 1.4797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9803 2.4662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 43 1 0 0 0 0 2 43 1 0 0 0 0 3 44 1 0 0 0 0 4 44 1 0 0 0 0 6 46 1 0 0 0 0 8 9 1 0 0 0 0 8 22 2 0 0 0 0 9 28 1 0 0 0 0 10 13 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 12 45 1 0 0 0 0 13 47 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 15 17 1 0 0 0 0 15 46 1 0 0 0 0 16 48 1 0 0 0 0 17 48 1 0 0 0 0 18 23 1 0 0 0 0 18 43 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 23 48 1 6 0 0 0 24 19 1 1 0 0 0 24 30 1 0 0 0 0 24 61 1 0 0 0 0 25 20 1 6 0 0 0 25 31 1 0 0 0 0 25 62 1 0 0 0 0 26 21 1 1 0 0 0 26 32 1 0 0 0 0 26 63 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 1 0 0 0 28 45 1 1 0 0 0 28 47 1 0 0 0 0 29 44 1 0 0 0 0 29 64 1 1 0 0 0 30 33 1 0 0 0 0 30 52 1 6 0 0 0 31 34 1 0 0 0 0 31 53 1 1 0 0 0 32 37 1 0 0 0 0 32 54 1 6 0 0 0 33 35 1 0 0 0 0 33 55 1 1 0 0 0 34 36 1 0 0 0 0 34 56 1 6 0 0 0 35 39 1 0 0 0 0 35 57 1 6 0 0 0 36 40 1 0 0 0 0 36 58 1 1 0 0 0 37 38 1 0 0 0 0 37 65 1 1 0 0 0 38 41 1 0 0 0 0 38 66 1 6 0 0 0 39 61 1 0 0 0 0 39 65 1 1 0 0 0 40 62 1 0 0 0 0 40 66 1 6 0 0 0 41 63 1 0 0 0 0 41 64 1 1 0 0 0 42 59 2 0 0 0 0 42 60 1 0 0 0 0 45 5 1 1 0 0 0 46 47 1 1 0 0 0 47 7 1 1 0 0 0 48 42 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	21609765
ChEMBL	CHEMBL500964
ZINC

Physicochemical Properties

Molecular Weight:	942.52
ALogP:	-3.1109
MLogP:	4.76
XLogP:	4.87
# Rotatable Bonds:	28
Polar Surface Area:	294.98
# H-Bond Aceptor:	18
# H-Bond Donor:	11
# Rings:	8
# Heavy Atoms:	66

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