NPASS drugs

Drug Information

Drug ID:	NPD7319
Drug Name:
Molecular Formula:	C29H42O10
Canonical SMILES:	O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
Standard InCHI:	InChI=1S/C29H42O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,14-15,17-20,22-25,32-36H,3-10,12-13H2,1-2H3/t15-,17-,18+,19-,20+,22-,23+,24+,25-,26+,27-,28-,29-/m0/s1
Standard InCHIKey:	HULMNSIAKWANQO-JQKSAQOKSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7319

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	188
0.1-0.2	1078
0.2-0.3	2981
0.3-0.4	4864
0.4-0.5	8188
0.5-0.6	6407
0.6-0.7	4362
0.7-0.8	2368
0.8-0.85	287
0.85-0.9	78
0.9-0.95	42
0.95-1	47

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

Show entries

Search:

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC471358
High Similarity	1.0	NPC17896
High Similarity	1.0	NPC251866
High Similarity	1.0	NPC6108
High Similarity	1.0	NPC86159
High Similarity	1.0	NPC10823
High Similarity	1.0	NPC469753
High Similarity	1.0	NPC219085
High Similarity	1.0	NPC469755
High Similarity	1.0	NPC471360

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

NPD7319 OpenBabel08211711362D 44 49 0 0 1 0 0 0 0 0999 V2000 3.6099 2.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5603 3.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7047 0.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8538 2.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7062 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2650 2.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7070 2.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8521 1.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8530 -0.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2647 1.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9223 4.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8526 -0.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3764 4.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 1.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8152 1.7901 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4138 3.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7050 0.0005 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4132 2.9535 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8535 1.4773 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7065 0.9845 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5811 5.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7517 1.4864 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9570 0.5235 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2257 -0.1358 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2892 0.1679 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5600 2.4612 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0003 0.9850 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5597 1.4768 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9357 2.2741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3771 6.4835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4830 2.1456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8935 0.2198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4310 -1.0987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -0.9845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5594 0.4924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4799 5.1201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0839 1.1308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5579 -0.4913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2777 3.1085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6248 0.8790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3675 -1.4023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6593 -1.7160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2908 -0.1665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 26 1 0 0 0 0 3 8 1 0 0 0 0 3 17 1 0 0 0 0 4 7 1 0 0 0 0 4 19 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 18 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 16 2 0 0 0 0 11 21 1 0 0 0 0 12 17 1 0 0 0 0 12 28 1 0 0 0 0 13 16 1 0 0 0 0 13 37 1 0 0 0 0 14 27 1 0 0 0 0 14 30 2 0 0 0 0 15 1 1 1 0 0 0 15 22 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 17 39 1 6 0 0 0 18 26 1 6 0 0 0 19 20 1 0 0 0 0 19 27 1 6 0 0 0 20 29 1 1 0 0 0 21 31 2 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 32 1 6 0 0 0 23 24 1 0 0 0 0 23 33 1 1 0 0 0 24 25 1 0 0 0 0 24 34 1 1 0 0 0 25 38 1 0 0 0 0 25 39 1 6 0 0 0 26 29 1 6 0 0 0 27 28 1 6 0 0 0 28 35 1 6 0 0 0 29 36 1 6 0 0 0 32 40 1 0 0 0 0 33 41 1 0 0 0 0 34 42 1 0 0 0 0 35 43 1 0 0 0 0 36 44 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001630
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	441852
ChEBI
CAS Number

Drug Properties

Molecular Weight	550.28
ALogP	-2.5529
MLogP	3.55
XLogP	1.141
HDA	10
HBD	5
Rotatable Bonds	11
TPSA	162.98
RO5 Violation	0