NPASS Natural Product

Natural Product: NPC32177

Natural Product ID:	NPC32177
Common Name:	Antiaroside B
IUPAC Name:	3-[(3S,5R,8R,9S,10R,13R,14S,17R)-3-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Synonyms:
Molecular Formula:	C35H54O14
Standard InCHIKey:	OFSZOCPGPLMCBG-RCJHNZBJSA-N
Standard InCHI:	InChI=1S/C35H54O14/c1-16-30(49-32-28(42)26(40)25(39)23(13-36)48-32)27(41)29(43)31(46-16)47-19-5-9-34(15-37)18(12-19)3-4-22-21(34)6-8-33(2)20(7-10-35(22,33)44)17-11-24(38)45-14-17/h11,16,18-23,25-32,36-37,39-44H,3-10,12-15H2,1-2H3/t16-,18+,19-,20+,21-,22+,23+,25+,26-,27-,28+,29+,30-,31-,32-,33+,34+,35-/m0/s1
Canonical SMILES:	OC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)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
NPO8369	Antiaris toxicaria	Species	Moraceae	Eukaryota				PMID[20553004]

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Biological Activity

Activity Type	# Activity
Others	6

Activity Type	# Activity
Others	6

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Target ID	Target Type	Target Name	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified	Activity	=	382	%	10.1016/0960-894X(95)00106-4
NPT2	Others	Unspecified	Ratio	=	5		PubChem BioAssay data set
NPT2	Others	Unspecified	Activity	=	0.075	nM	7538590
NPT2	Others	Unspecified	Activity	=	373	%	23734701
NPT2	Others	Unspecified	Ratio	=	100		19835393
NPT2	Others	Unspecified	Activity	=	0.38	nM	23013356

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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 NPC32177 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	171
0.1-0.2	1073
0.2-0.3	3107
0.3-0.4	5829
0.4-0.5	9075
0.5-0.6	5301
0.6-0.7	3765
0.7-0.8	1863
0.8-0.85	427
0.85-0.9	177
0.9-0.95	35
0.95-1	66

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Similarity Score	Similarity Level	Natural Product ID
0.8661	High Similarity	NPC472901
0.8673	High Similarity	NPC13190
0.8678	High Similarity	NPC311534
0.8684	High Similarity	NPC44298
0.8684	High Similarity	NPC40133

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 NPC32177 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	175
0.1-0.2	1451
0.2-0.3	3883
0.3-0.4	2460
0.4-0.5	670
0.5-0.6	317
0.6-0.7	151
0.7-0.8	38
0.8-0.85	2
0.85-0.9	3
0.9-0.95	1
0.95-1	10

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6033	Remote Similarity	NPD5281	Approved
0.6034	Remote Similarity	NPD3670	Clinical (unspecified phase)
0.6034	Remote Similarity	NPD3669	Approved
0.6036	Remote Similarity	NPD6942	Approved
0.6036	Remote Similarity	NPD7339	Approved

Showing 1 to 5 of 200 entries

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Structure

NPC32177 OpenBabel07101718192D 49 55 0 0 1 0 0 0 0 0999 V2000 -8.6603 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 -1.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 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 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 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 0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2111 -2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6723 -3.0691 0.0000 C 0 0 0 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 -7.7942 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2601 -2.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9511 -1.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.3923 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2111 -3.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.2583 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9282 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.3923 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7942 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.5263 0.5000 0.0000 C 0 0 1 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 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.2583 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0201 -4.1569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1244 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1244 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 0.9135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2601 -3.8781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 3 18 1 0 0 0 0 4 22 1 0 0 0 0 5 9 1 0 0 0 0 5 19 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 7 10 1 0 0 0 0 7 20 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 11 17 2 0 0 0 0 11 24 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 36 1 0 0 0 0 14 17 1 0 0 0 0 14 45 1 0 0 0 0 15 37 1 0 0 0 0 16 1 1 6 0 0 0 16 30 1 0 0 0 0 16 46 1 0 0 0 0 17 20 1 0 0 0 0 18 34 1 1 0 0 0 19 47 1 6 0 0 0 20 33 1 6 0 0 0 21 22 1 0 0 0 0 21 34 1 6 0 0 0 22 35 1 1 0 0 0 23 13 1 1 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 24 38 2 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 39 1 6 0 0 0 26 28 1 0 0 0 0 26 40 1 1 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 41 1 6 0 0 0 28 32 1 0 0 0 0 28 42 1 6 0 0 0 29 31 1 0 0 0 0 29 43 1 6 0 0 0 30 49 1 1 0 0 0 31 46 1 0 0 0 0 31 47 1 1 0 0 0 32 48 1 0 0 0 0 32 49 1 1 0 0 0 33 35 1 6 0 0 0 34 15 1 6 0 0 0 35 44 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	46872577
ChEMBL	CHEMBL1169847
ZINC

Physicochemical Properties

Molecular Weight:	698.35
ALogP:	-4.117
MLogP:	3.77
XLogP:	0.189
# Rotatable Bonds:	17
Polar Surface Area:	225.06
# H-Bond Aceptor:	14
# H-Bond Donor:	8
# Rings:	7
# Heavy Atoms:	49

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