NPASS drugs

Drug Information

Drug ID:	NPD8449
Drug Name:
Molecular Formula:	C45H73NO15
Canonical SMILES:	OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CN3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
Standard InCHI:	InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1
Standard InCHIKey:	MBWUSSKCCUMJHO-ZGXDEBHDSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8449

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	91
0.1-0.2	718
0.2-0.3	3597
0.3-0.4	12585
0.4-0.5	8443
0.5-0.6	3751
0.6-0.7	1375
0.7-0.8	277
0.8-0.85	43
0.85-0.9	3
0.9-0.95	1
0.95-1	6

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	NPC122819
High Similarity	0.9918	NPC150057
High Similarity	0.9918	NPC147753
High Similarity	0.9917	NPC25455
High Similarity	0.9917	NPC15249
High Similarity	0.9603	NPC287885
High Similarity	0.9262	NPC296686
High Similarity	0.873	NPC265275
High Similarity	0.873	NPC94881
High Similarity	0.873	NPC48886

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Drug Structure

NPD8449 OpenBabel08211713022D 70 78 0 0 1 0 0 0 0 0999 V2000 2.0870 9.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9719 5.8749 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 2.7559 -2.2457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 1.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9938 4.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7598 2.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3531 3.3129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5870 8.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9965 -0.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2237 2.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5897 0.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6305 3.6265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0870 7.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5788 0.6768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3586 5.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0870 7.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5870 8.7284 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9938 6.0828 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1681 -1.4367 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1720 1.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9910 -0.1322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3586 3.4174 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7708 2.6084 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9518 4.3310 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6154 5.9136 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2506 5.4136 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5749 -0.5231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9871 0.2859 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9926 0.1813 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 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 -3.4641 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5858 -0.7322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1775 1.6949 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0427 4.4355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5870 6.9963 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5870 6.9963 0.0000 N 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 -6.0622 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5694 -0.4186 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 2.3938 1.1994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4048 0.9904 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 -3.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1736 -1.5412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 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 -2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4075 6.8918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0870 6.1303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1572 -1.2276 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 3.3884 1.3040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5897 0.8858 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 2 20 1 0 0 0 0 7 8 1 0 0 0 0 7 23 2 0 0 0 0 9 14 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 16 27 1 0 0 0 0 17 19 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 19 1 1 1 0 0 0 20 30 1 0 0 0 0 20 45 1 1 0 0 0 21 3 1 1 0 0 0 21 31 1 0 0 0 0 21 55 1 0 0 0 0 22 4 1 6 0 0 0 22 32 1 0 0 0 0 22 56 1 0 0 0 0 23 43 1 0 0 0 0 24 57 1 6 0 0 0 25 8 1 1 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 43 1 6 0 0 0 27 44 1 6 0 0 0 28 16 1 6 0 0 0 28 30 1 0 0 0 0 28 61 1 0 0 0 0 29 18 1 1 0 0 0 29 38 1 0 0 0 0 29 58 1 0 0 0 0 30 44 1 6 0 0 0 31 33 1 0 0 0 0 31 48 1 6 0 0 0 32 34 1 0 0 0 0 32 49 1 1 0 0 0 33 35 1 0 0 0 0 33 50 1 1 0 0 0 34 36 1 0 0 0 0 34 51 1 6 0 0 0 35 40 1 0 0 0 0 35 52 1 1 0 0 0 36 41 1 0 0 0 0 36 53 1 6 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 54 1 1 0 0 0 38 59 1 6 0 0 0 39 42 1 0 0 0 0 39 60 1 6 0 0 0 40 55 1 0 0 0 0 40 59 1 6 0 0 0 41 56 1 0 0 0 0 41 60 1 1 0 0 0 42 57 1 1 0 0 0 42 58 1 0 0 0 0 43 5 1 6 0 0 0 44 6 1 6 0 0 0 45 14 1 6 0 0 0 45 46 1 0 0 0 0 45 61 1 0 0 0 0 46 62 1 0 0 0 0 47 63 1 0 0 0 0 48 64 1 0 0 0 0 49 65 1 0 0 0 0 50 66 1 0 0 0 0 51 67 1 0 0 0 0 52 68 1 0 0 0 0 53 69 1 0 0 0 0 54 70 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001478
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	73611
ChEBI
CAS Number

Drug Properties

Molecular Weight	867.50
ALogP	-4.2299
MLogP	4.65
XLogP	2.64
HDA	16
HBD	9
Rotatable Bonds	21
TPSA	238.48
RO5 Violation	2