NPASS drugs

Drug Information

Drug ID:	NPD7782
Drug Name:
Molecular Formula:	C33H35NO13
Canonical SMILES:	COC1C(N)C(OC(C1O)C)OC1C(OC(C(C1(C)O)O)C)Oc1cccc2c1c1oc(=O)c3c4c1c(c2O)c(=O)oc4ccc3C
Standard InCHI:	"InChI=1S/C33H35NO13/c1-11-9-10-16-19-17(11)29(38)46-25-18-14(24(36)21(20(19)25)30(39)44-16)7-6-8-15(18)45-32-28(33(4,40)27(37)13(3)43-32)47-31-22(34)26(41-5)23(35)12(2)42-31/h6-10,12-13,22-23,26-28,31-32,35-37,40H,34H2,1-5H3"
Standard InCHIKey:	MGQRRMONVLMKJL-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7782

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	89279
0.1-0.2	117037
0.2-0.3	5400
0.3-0.4	13
0.4-0.5	2
0.5-0.6	0
0.6-0.7	7
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	2

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	NPC538506
High Similarity	1.0	NPC607738
Remote Similarity	0.6667	NPC585854
Remote Similarity	0.6635	NPC241847
Remote Similarity	0.6635	NPC516210
Remote Similarity	0.6449	NPC228806
Remote Similarity	0.6449	NPC66835
Remote Similarity	0.6311	NPC57466
Remote Similarity	0.6311	NPC555012

Drug Structure

NPD7782 OpenBabel08211712032D 53 59 0 0 1 0 0 0 0 0999 V2000 -1.5915 -5.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1199 -2.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7908 1.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1332 -1.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3621 -5.5939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4609 0.4372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2737 -0.0513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6315 -0.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2245 -5.7079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0484 -5.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4106 -5.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3124 -2.7682 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8074 0.4853 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.2571 -0.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6148 -0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0526 -4.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4148 -4.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4276 -1.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2330 -3.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2373 -2.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0611 -2.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6976 -3.7388 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3290 -3.7101 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.0654 -1.4665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4233 -2.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5216 -4.1954 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6314 0.0287 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8405 -1.3985 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6065 -3.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8694 -2.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6811 -2.7969 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0166 -0.9419 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6479 -0.9132 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8902 -4.2241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1530 -4.1667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8766 -1.0045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4388 0.5140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7882 -4.2823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6877 -2.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5898 -0.8966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5382 -5.1373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4885 -2.3116 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 -4.8652 -3.8298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7908 -1.4272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6108 -2.8776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8571 -2.3403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0663 -3.7675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9068 -5.1660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9604 -3.6814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5692 -1.6304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2627 0.0574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0751 -1.7040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 33 1 0 0 0 0 5 41 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 23 1 0 0 0 0 12 42 1 0 0 0 0 13 27 1 0 0 0 0 13 43 1 0 0 0 0 14 18 1 0 0 0 0 14 24 2 0 0 0 0 15 18 1 0 0 0 0 15 45 1 0 0 0 0 16 19 2 0 0 0 0 16 44 1 0 0 0 0 17 19 1 0 0 0 0 17 29 1 0 0 0 0 18 25 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 21 24 1 0 0 0 0 21 30 1 0 0 0 0 22 26 1 0 0 0 0 22 31 1 0 0 0 0 22 34 1 0 0 0 0 23 26 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 25 46 1 0 0 0 0 26 41 1 0 0 0 0 27 33 1 0 0 0 0 27 37 1 0 0 0 0 28 32 1 0 0 0 0 28 33 1 0 0 0 0 28 47 1 0 0 0 0 29 38 2 0 0 0 0 29 46 1 0 0 0 0 30 39 2 0 0 0 0 30 44 1 0 0 0 0 31 42 1 0 0 0 0 31 47 1 0 0 0 0 32 43 1 0 0 0 0 32 45 1 0 0 0 0 33 40 1 0 0 0 0 34 48 1 0 0 0 0 34 49 1 0 0 0 0 35 50 1 0 0 0 0 36 51 1 0 0 0 0 37 52 1 0 0 0 0 40 53 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000521
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5384876
ChEBI
CAS Number

Drug Properties

Molecular Weight	653.21
ALogP	-2.6307
MLogP	3.55
XLogP	1.703
HDA	10
HBD	5
Rotatable Bonds	15
TPSA	205.69
RO5 Violation	0