NPASS drugs

Drug Information

Drug ID:	NPD5537
Drug Name:
Molecular Formula:	C23H24O8
Canonical SMILES:	COC[C@H]1OC(=O)c2c3[C@@]1(C)C1=C(C(=O)c3oc2)[C@H]2[C@@](C[C@H]1OC(=O)C)(C)C(=O)CC2
Standard InCHI:	InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1
Standard InCHIKey:	QDLHCMPXEPAAMD-QAIWCSMKSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5537

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	327
0.1-0.2	1250
0.2-0.3	2420
0.3-0.4	4997
0.4-0.5	8085
0.5-0.6	6190
0.6-0.7	6306
0.7-0.8	1148
0.8-0.85	154
0.85-0.9	12
0.9-0.95	0
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	NPC333139
High Similarity	0.8974	NPC472786
High Similarity	0.8854	NPC472785
High Similarity	0.8827	NPC473766
High Similarity	0.8827	NPC473753
High Similarity	0.8662	NPC472787
High Similarity	0.8625	NPC472283
High Similarity	0.8616	NPC75310
High Similarity	0.8608	NPC475777
High Similarity	0.8581	NPC62799

Showing 1 to 10 of 200 entries

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Drug Structure

NPD5537 OpenBabel08211708292D 31 35 0 0 1 0 0 0 0 0999 V2000 -1.3965 3.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0212 1.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0267 1.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8708 -0.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4889 0.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6182 1.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1294 -2.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9107 1.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1987 2.7214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9107 -1.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1178 -0.0992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8132 1.0066 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1179 0.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9107 0.5258 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3128 -0.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8215 -1.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6605 0.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2872 -1.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6030 -1.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2705 0.7422 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8215 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1887 3.0761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6162 1.7830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2206 -1.7268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9107 -1.5775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.1033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1753 -2.7160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0110 1.6866 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 10 1 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 14 1 0 0 0 0 7 13 1 0 0 0 0 7 22 1 0 0 0 0 8 11 2 0 0 0 0 8 29 1 0 0 0 0 9 15 1 0 0 0 0 9 28 1 0 0 0 0 10 24 2 0 0 0 0 10 30 1 0 0 0 0 11 17 1 0 0 0 0 11 21 1 0 0 0 0 12 16 1 0 0 0 0 12 22 1 6 0 0 0 13 18 1 0 0 0 0 13 30 1 1 0 0 0 14 22 1 0 0 0 0 14 25 2 0 0 0 0 15 23 1 1 0 0 0 15 31 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 23 1 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 26 2 0 0 0 0 20 29 1 0 0 0 0 21 27 2 0 0 0 0 21 31 1 0 0 0 0 22 2 1 6 0 0 0 23 3 1 6 0 0 0 M END $$$$

External Identifiers

TTD	DNC001514
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	312145
ChEBI
CAS Number

Drug Properties

Molecular Weight	428.15
ALogP	-0.1521
MLogP	3.11
XLogP	-0.375
HDA	7
HBD	0
Rotatable Bonds	8
TPSA	109.11
RO5 Violation	0