NPASS drugs

Drug Information

Drug ID:	NPD8133
Drug Name:
Molecular Formula:	C38H60O18
Canonical SMILES:	OC[C@H]1OC(O[C@@]23CC[C@@H]4[C@@](C2)(CC3=C)CCC2[C@@]4(C)CCC[C@@]2(C)C(=O)OC2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)OC1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O
Standard InCHI:	"InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18+,19+,20?,21-,22-,23+,24+,25+,26-,27-,28-,29+,30+,31?,32?,33?,35+,36+,37+,38-/m0/s1"
Standard InCHIKey:	UEDUENGHJMELGK-NWBQOZHJSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8133

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	81798
0.1-0.2	108174
0.2-0.3	18172
0.3-0.4	3462
0.4-0.5	90
0.5-0.6	21
0.6-0.7	1
0.7-0.8	5
0.8-0.85	5
0.85-0.9	1
0.9-0.95	5
0.95-1	4

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	NPC272056
High Similarity	1.0	NPC31123
High Similarity	1.0	NPC99614
High Similarity	1.0	NPC564690
High Similarity	0.9474	NPC497985
High Similarity	0.9474	NPC501210
High Similarity	0.9459	NPC595129
High Similarity	0.9333	NPC488869
High Similarity	0.9	NPC488866
High Similarity	0.8947	NPC488865
Intermediate Similarity	0.8434	NPC488868
Intermediate Similarity	0.8378	NPC284754
Intermediate Similarity	0.8214	NPC215760
Intermediate Similarity	0.8049	NPC162791
Intermediate Similarity	0.8049	NPC580188
Intermediate Similarity	0.7683	NPC100141
Intermediate Similarity	0.7674	NPC508010
Intermediate Similarity	0.7416	NPC40451
Intermediate Similarity	0.7416	NPC181356
Intermediate Similarity	0.7416	NPC515283
Remote Similarity	0.6667	NPC539246
Remote Similarity	0.5814	NPC550132
Remote Similarity	0.5684	NPC488867
Remote Similarity	0.5595	NPC215570
Remote Similarity	0.5595	NPC525373
Remote Similarity	0.5595	NPC573482
Remote Similarity	0.5595	NPC588150
Remote Similarity	0.5412	NPC229345
Remote Similarity	0.5402	NPC83996
Remote Similarity	0.5402	NPC497716
Remote Similarity	0.5393	NPC503998
Remote Similarity	0.5376	NPC231502
Remote Similarity	0.5376	NPC163935
Remote Similarity	0.5227	NPC479099
Remote Similarity	0.5227	NPC479098
Remote Similarity	0.5227	NPC531664
Remote Similarity	0.5227	NPC549297
Remote Similarity	0.5169	NPC479462
Remote Similarity	0.5165	NPC479779
Remote Similarity	0.5114	NPC479459
Remote Similarity	0.5114	NPC291714
Remote Similarity	0.5114	NPC479458

Drug Structure

NPD8133 OpenBabel08211713002D 67 73 0 0 1 0 0 0 0 0999 V2000 -2.8651 -3.5596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4315 -1.0434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2768 1.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1502 0.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2698 0.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7729 -1.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3829 -0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6240 1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5025 -0.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7944 -2.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7719 -1.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2781 -0.9463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3489 5.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6391 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1627 -1.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3651 -2.6936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2781 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4041 5.1927 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8195 0.4732 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5632 0.2519 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3222 -0.9718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0977 0.4732 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3504 5.5159 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8195 1.4195 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0977 1.4195 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1035 4.8580 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 1.8926 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2781 1.8926 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9103 3.8768 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8195 1.4195 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4586 1.4195 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9639 3.5536 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8195 0.4732 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5238 1.9145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0895 -0.2903 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3305 0.9334 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0287 -1.1109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3706 -2.5891 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0977 -1.4195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1557 6.8318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4586 0.4732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9172 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5437 6.4971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6391 1.8926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9172 1.8926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0498 5.1812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.8390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2781 2.8390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6633 3.2189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4701 2.2377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4586 0.4732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2109 4.2116 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 1.6391 1.8926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7707 2.5725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6391 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9172 -0.9463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9088 7.4897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2781 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7368 0.4732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7906 7.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4586 1.4195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9172 2.8390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2431 6.1623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 2.9895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0977 3.3121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6097 3.5421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 20 1 0 0 0 0 6 10 1 0 0 0 0 6 21 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 10 38 1 0 0 0 0 11 16 1 0 0 0 0 11 37 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 37 1 0 0 0 0 15 38 1 0 0 0 0 16 38 1 0 0 0 0 17 12 1 6 0 0 0 17 22 1 0 0 0 0 17 51 1 0 0 0 0 18 13 1 1 0 0 0 18 23 1 0 0 0 0 18 52 1 0 0 0 0 19 14 1 6 0 0 0 19 24 1 0 0 0 0 19 53 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 35 1 6 0 0 0 21 37 1 0 0 0 0 22 25 1 0 0 0 0 22 42 1 1 0 0 0 23 26 1 0 0 0 0 23 43 1 6 0 0 0 24 27 1 0 0 0 0 24 44 1 1 0 0 0 25 28 1 0 0 0 0 25 45 1 6 0 0 0 26 29 1 0 0 0 0 26 46 1 1 0 0 0 27 30 1 0 0 0 0 27 47 1 6 0 0 0 28 31 1 0 0 0 0 28 48 1 1 0 0 0 29 32 1 0 0 0 0 29 49 1 6 0 0 0 30 33 1 0 0 0 0 30 54 1 1 0 0 0 31 51 1 0 0 0 0 31 54 1 0 0 0 0 32 52 1 0 0 0 0 32 55 1 0 0 0 0 33 53 1 0 0 0 0 33 56 1 0 0 0 0 34 36 1 0 0 0 0 34 50 2 0 0 0 0 34 55 1 0 0 0 0 35 2 1 6 0 0 0 36 3 1 1 0 0 0 37 9 1 6 0 0 0 38 56 1 6 0 0 0 39 57 1 0 0 0 0 40 58 1 0 0 0 0 41 59 1 0 0 0 0 42 60 1 0 0 0 0 43 61 1 0 0 0 0 44 62 1 0 0 0 0 45 63 1 0 0 0 0 46 64 1 0 0 0 0 47 65 1 0 0 0 0 48 66 1 0 0 0 0 49 67 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001597
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	53487858
ChEBI
CAS Number

Drug Properties

Molecular Weight	804.38
ALogP	-4.5151
MLogP	3.66
XLogP	0.043
HDA	18
HBD	11
Rotatable Bonds	23
TPSA	294.98
RO5 Violation	2