NPASS drugs

Drug Information

Drug ID:	NPD8138
Drug Name:
Molecular Formula:	C38H69NO13
Canonical SMILES:	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@](C)(OC)[C@H]([C@@H](O2)C)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([C@@H]2O)N(C)C)[C@](C[C@H](C(=O)[C@@H]([C@H]([C@]1(C)O)O)C)C)(C)OC
Standard InCHI:	InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25-,26-,27+,29+,30+,31-,32+,33-,35+,36+,37-,38-/m1/s1
Standard InCHIKey:	AGOYDEPGAOXOCK-XDSQKUKXSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8138

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
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	106
0.1-0.2	1414
0.2-0.3	6219
0.3-0.4	12366
0.4-0.5	6907
0.5-0.6	3321
0.6-0.7	514
0.7-0.8	36
0.8-0.85	5
0.85-0.9	0
0.9-0.95	1
0.95-1	1

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC227622
High Similarity	0.9394	NPC137453
Intermediate Similarity	0.8087	NPC313333
Intermediate Similarity	0.8087	NPC314451
Intermediate Similarity	0.8087	NPC313342
Intermediate Similarity	0.8087	NPC314512
Intermediate Similarity	0.8	NPC314629
Intermediate Similarity	0.7949	NPC314282
Intermediate Similarity	0.7946	NPC6531
Intermediate Similarity	0.7909	NPC1111

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Drug Structure

NPD8138 OpenBabel08211713002D 56 58 0 0 1 0 0 0 0 0999 V2000 0.6515 7.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7344 3.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6743 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1283 6.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3125 1.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3857 3.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7673 5.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5881 1.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4154 1.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1910 7.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8372 -3.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8372 -3.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7935 3.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3432 0.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3125 6.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8372 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3725 2.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3351 2.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7919 3.6221 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8372 -0.4833 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3725 5.4597 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7319 2.1484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4433 3.6221 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6233 4.1638 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -1.9333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7319 6.0624 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5793 2.8548 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7919 4.5887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8372 -1.4500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0239 2.7511 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6167 6.0624 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3790 3.5611 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6743 1.9333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4433 4.5887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8372 -0.4833 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2350 2.6052 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6167 2.1484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6743 6.2775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -2.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7344 4.8039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6743 -1.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0362 6.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2789 3.9143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3857 4.8039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1576 7.1147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1908 2.4611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5445 1.1845 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 2.7234 3.8106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0239 5.4597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7797 2.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6743 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6743 -2.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0001 7.0056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4230 4.8701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6743 7.9518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 11 39 1 0 0 0 0 12 39 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 15 26 1 0 0 0 0 16 20 1 0 0 0 0 16 25 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 18 27 1 0 0 0 0 18 36 1 0 0 0 0 19 2 1 1 0 0 0 19 28 1 0 0 0 0 20 3 1 6 0 0 0 20 48 1 0 0 0 0 21 4 1 6 0 0 0 21 28 1 0 0 0 0 21 31 1 0 0 0 0 22 5 1 6 0 0 0 22 30 1 0 0 0 0 22 33 1 0 0 0 0 23 6 1 6 0 0 0 23 30 1 0 0 0 0 23 34 1 0 0 0 0 24 7 1 1 0 0 0 24 32 1 0 0 0 0 24 49 1 0 0 0 0 25 29 1 0 0 0 0 25 39 1 1 0 0 0 26 38 1 1 0 0 0 26 50 1 0 0 0 0 27 49 1 0 0 0 0 27 51 1 6 0 0 0 28 40 2 0 0 0 0 29 35 1 0 0 0 0 29 41 1 6 0 0 0 30 51 1 1 0 0 0 31 38 1 1 0 0 0 31 42 1 0 0 0 0 32 36 1 6 0 0 0 32 43 1 0 0 0 0 33 37 1 1 0 0 0 33 52 1 0 0 0 0 34 44 2 0 0 0 0 34 50 1 0 0 0 0 35 48 1 0 0 0 0 35 52 1 6 0 0 0 36 8 1 6 0 0 0 36 46 1 0 0 0 0 37 9 1 1 0 0 0 37 47 1 0 0 0 0 38 10 1 1 0 0 0 38 45 1 0 0 0 0 41 53 1 0 0 0 0 42 54 1 0 0 0 0 43 55 1 0 0 0 0 45 56 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000410
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	44629879
ChEBI
CAS Number

Drug Properties

Molecular Weight	747.48
ALogP	-2.0536
MLogP	4.1
XLogP	1.66
HDA	14
HBD	4
Rotatable Bonds	26
TPSA	182.91
RO5 Violation	1