NPASS drugs

Drug Information

Drug ID:	NPD8397
Drug Name:
Molecular Formula:	C44H38O14
Canonical SMILES:	COC1=CC(=O)c2c3c1c1C(=CC(=O)c4c1c(c3c(c(c2O)OC)C[C@H](OC(=O)Oc1ccc(cc1)O)C)c(C[C@H](OC(=O)c1ccccc1)C)c(c4O)OC)OC
Standard InCHI:	InChI=1S/C44H38O14/c1-20(56-43(50)22-10-8-7-9-11-22)16-25-31-32-26(17-21(2)57-44(51)58-24-14-12-23(45)13-15-24)42(55-6)40(49)34-28(47)19-30(53-4)36(38(32)34)35-29(52-3)18-27(46)33(37(31)35)39(48)41(25)54-5/h7-15,18-21,45,48-49H,16-17H2,1-6H3/t20-,21-/m1/s1
Standard InCHIKey:	LSUTUUOITDQYNO-NHCUHLMSSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8397

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	339
0.1-0.2	1316
0.2-0.3	2399
0.3-0.4	5403
0.4-0.5	6886
0.5-0.6	3811
0.6-0.7	4732
0.7-0.8	5266
0.8-0.85	681
0.85-0.9	57
0.9-0.95	0
0.95-1	0

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	0.8927	NPC476203
High Similarity	0.8833	NPC205721
High Similarity	0.8779	NPC474301
High Similarity	0.8778	NPC469649
High Similarity	0.8778	NPC260521
High Similarity	0.8757	NPC174140
High Similarity	0.8736	NPC264302
High Similarity	0.8729	NPC290289
High Similarity	0.8729	NPC223534
High Similarity	0.8729	NPC240200

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Drug Structure

NPD8397 OpenBabel08211713022D 61 67 0 0 1 0 0 0 0 0999 V2000 2.0014 3.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5536 -0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6407 2.6838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6226 0.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1282 4.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8299 -1.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1296 1.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3040 0.7703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1296 2.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4783 1.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3040 2.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5861 -1.5554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6213 -0.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8368 -0.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8720 0.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1758 2.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9473 1.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9652 3.6382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9625 -0.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0014 2.6770 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6966 0.4853 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4783 2.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4783 -1.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9797 -0.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3501 2.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 0.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1441 4.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 -0.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9779 2.6729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9625 0.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4816 2.1911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4837 1.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3127 3.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3096 -0.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1465 2.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 1.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3081 2.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3096 0.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4771 4.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6073 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3494 3.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6527 2.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3381 0.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2276 -1.8029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1462 5.0592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 -1.6329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4720 5.0619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4645 -1.3617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6527 3.6304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1952 -0.7101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8125 2.1983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7926 1.2363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1748 4.1074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8300 -0.4793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8270 2.2004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5888 0.8354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2304 0.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1199 -1.4529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3571 5.5346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2140 -1.9593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 52 1 0 0 0 0 4 53 1 0 0 0 0 5 54 1 0 0 0 0 6 55 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 22 2 0 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 12 23 2 0 0 0 0 13 15 2 0 0 0 0 13 23 1 0 0 0 0 14 24 2 0 0 0 0 15 24 1 0 0 0 0 16 20 1 0 0 0 0 16 25 1 0 0 0 0 17 21 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 18 29 2 0 0 0 0 19 28 1 0 0 0 0 19 30 2 0 0 0 0 20 1 1 1 0 0 0 20 56 1 0 0 0 0 21 2 1 6 0 0 0 21 57 1 0 0 0 0 22 43 1 0 0 0 0 23 45 1 0 0 0 0 24 58 1 0 0 0 0 25 31 2 0 0 0 0 25 41 1 0 0 0 0 26 32 2 0 0 0 0 26 42 1 0 0 0 0 27 33 1 0 0 0 0 27 46 2 0 0 0 0 28 34 1 0 0 0 0 28 47 2 0 0 0 0 29 35 1 0 0 0 0 29 52 1 0 0 0 0 30 36 1 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 37 1 0 0 0 0 32 38 1 0 0 0 0 33 37 2 0 0 0 0 33 39 1 0 0 0 0 34 38 2 0 0 0 0 34 40 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 39 41 2 0 0 0 0 39 48 1 0 0 0 0 40 42 2 0 0 0 0 40 49 1 0 0 0 0 41 54 1 0 0 0 0 42 55 1 0 0 0 0 43 50 2 0 0 0 0 43 56 1 0 0 0 0 44 51 2 0 0 0 0 44 57 1 0 0 0 0 44 58 1 0 0 0 0 45 59 1 0 0 0 0 48 60 1 0 0 0 0 49 61 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000382
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	10930781
ChEBI
CAS Number

Drug Properties

Molecular Weight	790.23
ALogP	-1.7919
MLogP	4.76
XLogP	6.064
HDA	8
HBD	3
Rotatable Bonds	24
TPSA	193.58
RO5 Violation	2