NPASS drugs

Drug Information

Drug ID:	NPD7879
Drug Name:
Molecular Formula:	C34H37FO15
Canonical SMILES:	COc1cccc2c1C(=O)c1c(O)c3[C@@H](O[C@@H]4O[C@@H](C)[C@H]([C@H]([C@H]4F)O)O)C[C@](Cc3c(c1C2=O)O)(O)C(=O)COC(=O)CCCCCC(=O)O
Standard InCHI:	InChI=1S/C34H37FO15/c1-14-27(40)32(45)26(35)33(49-14)50-18-12-34(46,19(36)13-48-21(39)10-5-3-4-9-20(37)38)11-16-23(18)31(44)25-24(29(16)42)28(41)15-7-6-8-17(47-2)22(15)30(25)43/h6-8,14,18,26-27,32-33,40,42,44-46H,3-5,9-13H2,1-2H3,(H,37,38)/t14-,18-,26+,27+,32-,33-,34-/m0/s1
Standard InCHIKey:	PQMIPLRIRFVQJZ-QBYYVRQOSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7879

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	344
0.1-0.2	1233
0.2-0.3	2424
0.3-0.4	4970
0.4-0.5	6711
0.5-0.6	4658
0.6-0.7	4298
0.7-0.8	5055
0.8-0.85	1014
0.85-0.9	167
0.9-0.95	16
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	0.9322	NPC314672
High Similarity	0.9186	NPC183441
High Similarity	0.9148	NPC313452
High Similarity	0.9128	NPC478021
High Similarity	0.9118	NPC478020
High Similarity	0.9118	NPC478022
High Similarity	0.9091	NPC475161
High Similarity	0.9091	NPC315221
High Similarity	0.9091	NPC477860
High Similarity	0.908	NPC470667

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Drug Structure

NPD7879 OpenBabel08211712032D 56 60 0 0 1 0 0 0 0 0999 V2000 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 0.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4641 0.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9641 1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9641 -0.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9641 2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9641 -0.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4641 -1.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4641 0.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 2.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 2.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 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 1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4641 0.2679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9641 2.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 47 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 15 1 0 0 0 0 8 17 2 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 16 1 0 0 0 0 11 34 1 0 0 0 0 12 18 1 0 0 0 0 12 34 1 0 0 0 0 13 19 1 0 0 0 0 13 48 1 0 0 0 0 14 1 1 1 0 0 0 14 27 1 0 0 0 0 14 49 1 0 0 0 0 15 22 2 0 0 0 0 15 28 1 0 0 0 0 16 23 1 0 0 0 0 16 29 2 0 0 0 0 17 22 1 0 0 0 0 17 47 1 0 0 0 0 18 23 1 0 0 0 0 18 50 1 1 0 0 0 19 36 2 0 0 0 0 20 37 2 0 0 0 0 20 38 1 0 0 0 0 21 39 2 0 0 0 0 21 48 1 0 0 0 0 22 30 1 0 0 0 0 23 31 2 0 0 0 0 24 25 2 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 26 33 1 0 0 0 0 26 35 1 1 0 0 0 27 32 1 0 0 0 0 27 40 1 1 0 0 0 28 41 2 0 0 0 0 29 42 1 0 0 0 0 30 43 2 0 0 0 0 31 44 1 0 0 0 0 32 45 1 1 0 0 0 33 49 1 0 0 0 0 33 50 1 6 0 0 0 34 19 1 6 0 0 0 34 46 1 0 0 0 0 38 51 1 0 0 0 0 40 52 1 0 0 0 0 42 53 1 0 0 0 0 44 54 1 0 0 0 0 45 55 1 0 0 0 0 46 56 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006593
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	115362
ChEBI
CAS Number

Drug Properties

Molecular Weight	704.21
ALogP	-4.0769
MLogP	3.44
XLogP	-0.502
HDA	12
HBD	6
Rotatable Bonds	22
TPSA	243.65
RO5 Violation	3