NPASS drugs

Drug Information

Drug ID:	NPD6686
Drug Name:
Molecular Formula:	C26H40O8
Canonical SMILES:	OC[C@H]1OC(OC[C@]2(C)CCC[C@@]3([C@@H]2CCC(=C)[C@H]3CCC2=CCOC2=O)C)[C@@H]([C@H]([C@@H]1O)O)O
Standard InCHI:	"InChI=1S/C26H40O8/c1-15-5-8-19-25(2,14-33-24-22(30)21(29)20(28)18(13-27)34-24)10-4-11-26(19,3)17(15)7-6-16-9-12-32-23(16)31/h9,17-22,24,27-30H,1,4-8,10-14H2,2-3H3/t17-,18-,19-,20-,21+,22-,24?,25+,26+/m1/s1"
Standard InCHIKey:	YGCYRQKJYWQXHG-GQBKZCKISA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6686

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	59291
0.1-0.2	115559
0.2-0.3	30664
0.3-0.4	5927
0.4-0.5	225
0.5-0.6	41
0.6-0.7	15
0.7-0.8	6
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	5

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC392
High Similarity	1.0	NPC323462
High Similarity	1.0	NPC177524
High Similarity	1.0	NPC219900
High Similarity	1.0	NPC525167
Intermediate Similarity	0.8088	NPC570712
Intermediate Similarity	0.8088	NPC590566
Intermediate Similarity	0.7826	NPC599990
Intermediate Similarity	0.7826	NPC520014
Intermediate Similarity	0.7606	NPC479461
Intermediate Similarity	0.7183	NPC208452
Intermediate Similarity	0.7183	NPC495321
Intermediate Similarity	0.7051	NPC587370
Remote Similarity	0.6962	NPC183587
Remote Similarity	0.6892	NPC479455
Remote Similarity	0.6892	NPC479454
Remote Similarity	0.6712	NPC479457
Remote Similarity	0.6579	NPC479460
Remote Similarity	0.6364	NPC479456
Remote Similarity	0.6351	NPC592980
Remote Similarity	0.6282	NPC484732
Remote Similarity	0.6267	NPC215397
Remote Similarity	0.6212	NPC58928
Remote Similarity	0.6203	NPC479453
Remote Similarity	0.6061	NPC106416
Remote Similarity	0.6061	NPC86316
Remote Similarity	0.6061	NPC609165
Remote Similarity	0.6026	NPC479462
Remote Similarity	0.5921	NPC494785
Remote Similarity	0.5904	NPC528281
Remote Similarity	0.5854	NPC493294
Remote Similarity	0.5844	NPC499918
Remote Similarity	0.5823	NPC125812
Remote Similarity	0.5823	NPC264153
Remote Similarity	0.5823	NPC514293
Remote Similarity	0.5769	NPC479459
Remote Similarity	0.5769	NPC291714
Remote Similarity	0.5769	NPC479458
Remote Similarity	0.575	NPC479452
Remote Similarity	0.575	NPC479451
Remote Similarity	0.5714	NPC589590
Remote Similarity	0.5658	NPC176188
Remote Similarity	0.5588	NPC608380
Remote Similarity	0.5584	NPC597737
Remote Similarity	0.5571	NPC326176
Remote Similarity	0.5571	NPC139692
Remote Similarity	0.5571	NPC593206
Remote Similarity	0.5526	NPC484733
Remote Similarity	0.5429	NPC195855
Remote Similarity	0.5385	NPC498009
Remote Similarity	0.5352	NPC185578
Remote Similarity	0.5352	NPC511962
Remote Similarity	0.5309	NPC105518
Remote Similarity	0.5309	NPC565586
Remote Similarity	0.5301	NPC493977
Remote Similarity	0.5286	NPC137972
Remote Similarity	0.5286	NPC200513
Remote Similarity	0.5211	NPC51486
Remote Similarity	0.5185	NPC576641
Remote Similarity	0.5139	NPC177037
Remote Similarity	0.5139	NPC472814
Remote Similarity	0.5128	NPC473058
Remote Similarity	0.5128	NPC559898
Remote Similarity	0.5125	NPC79060
Remote Similarity	0.5122	NPC148533
Remote Similarity	0.5119	NPC485301
Remote Similarity	0.5119	NPC2870
Remote Similarity	0.5119	NPC510375
Remote Similarity	0.507	NPC494692

Drug Structure

NPD6686 OpenBabel08211710072D 38 41 0 0 1 0 0 0 0 0999 V2000 4.9641 0.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 0.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6097 2.1913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2788 2.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.0981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3660 2.0981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8007 3.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2321 2.5981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0575 4.2617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7788 3.8005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.7321 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 -1.5000 -2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 19 1 0 0 0 0 9 12 1 0 0 0 0 9 16 2 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 32 1 0 0 0 0 13 27 1 0 0 0 0 14 25 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 16 23 1 0 0 0 0 17 26 1 6 0 0 0 18 13 1 6 0 0 0 18 20 1 0 0 0 0 18 34 1 0 0 0 0 19 25 1 6 0 0 0 19 26 1 0 0 0 0 20 21 1 0 0 0 0 20 28 1 1 0 0 0 21 22 1 0 0 0 0 21 29 1 6 0 0 0 22 24 1 0 0 0 0 22 30 1 1 0 0 0 23 31 2 0 0 0 0 23 32 1 0 0 0 0 24 33 1 0 0 0 0 24 34 1 0 0 0 0 25 2 1 1 0 0 0 26 3 1 6 0 0 0 27 35 1 0 0 0 0 28 36 1 0 0 0 0 29 37 1 0 0 0 0 30 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001620
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	45358137
ChEBI
CAS Number

Drug Properties

Molecular Weight	480.27
ALogP	-0.7356
MLogP	3.44
XLogP	3.792
HDA	8
HBD	4
Rotatable Bonds	13
TPSA	125.68
RO5 Violation	0