NPASS drugs

Drug Information

Drug ID:	NPD2687
Drug Name:
Molecular Formula:	C17H28O5
Canonical SMILES:	CCO[C@H]1O[C@@H]2OC3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3
Standard InCHI:	InChI=1S/C17H28O5/c1-5-18-14-11(3)13-7-6-10(2)12-8-9-16(4)20-15(19-14)17(12,13)22-21-16/h10-15H,5-9H2,1-4H3/t10-,11-,12+,13+,14+,15-,16?,17-/m1/s1
Standard InCHIKey:	NLYNIRQVMRLPIQ-BVCZABNKSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2687

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	255
0.1-0.2	2985
0.2-0.3	9154
0.3-0.4	9931
0.4-0.5	5266
0.5-0.6	2678
0.6-0.7	575
0.7-0.8	31
0.8-0.85	8
0.85-0.9	0
0.9-0.95	4
0.95-1	3

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	NPC29005
High Similarity	1.0	NPC5209
High Similarity	1.0	NPC51956
High Similarity	0.9275	NPC53868
High Similarity	0.9275	NPC209666
High Similarity	0.9275	NPC31046
High Similarity	0.9275	NPC200167
Intermediate Similarity	0.8442	NPC67158
Intermediate Similarity	0.8442	NPC30102
Intermediate Similarity	0.8442	NPC128816

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Drug Structure

NPD2687 OpenBabel08211702172D 22 25 0 0 1 0 0 0 0 0999 V2000 -4.1570 -0.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1779 1.3739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3438 -0.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9725 -1.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3175 -1.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1633 0.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6938 0.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5384 -0.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0400 -0.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5335 0.5656 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4113 -0.7613 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2787 -0.0367 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7256 -0.2937 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4734 -1.5889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9325 -1.6151 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9325 -1.6151 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9325 -0.5384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4756 -1.9823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8649 -2.1534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.1534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9325 -0.5384 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 5 1 0 0 0 0 4 16 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 16 1 0 0 0 0 10 2 1 1 0 0 0 10 12 1 0 0 0 0 11 3 1 6 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 17 1 6 0 0 0 13 17 1 6 0 0 0 14 18 1 6 0 0 0 14 19 1 0 0 0 0 15 17 1 1 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 1 0 0 0 21 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001376
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	72416
ChEBI
CAS Number

Drug Properties

Molecular Weight	312.19
ALogP	0.9076
MLogP	2.78
XLogP	3.757
HDA	5
HBD	0
Rotatable Bonds	6
TPSA	46.15
RO5 Violation	0