NPASS drugs

Drug Information

Drug ID:	NPD8033
Drug Name:
Molecular Formula:	C36H56O14
Canonical SMILES:	CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)O)C)C)O[C@@H]([C@@H]1OC1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C
Standard InCHI:	InChI=1S/C36H56O14/c1-16-30(50-32-28(42)27(41)26(40)23(14-37)49-32)31(45-4)29(43)33(47-16)48-19-7-9-34(2)18(12-19)5-6-21-20(34)8-10-35(3)25(17-11-24(39)46-15-17)22(38)13-36(21,35)44/h11,16,18-23,25-33,37-38,40-44H,5-10,12-15H2,1-4H3/t16-,18-,19+,20+,21-,22+,23-,25+,26-,27+,28-,29-,30+,31-,32?,33+,34+,35-,36+/m1/s1
Standard InCHIKey:	CKNOLMVLQUPVMU-RIVHUZBLSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8033

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	178
0.1-0.2	1111
0.2-0.3	3040
0.3-0.4	5609
0.4-0.5	9252
0.5-0.6	5489
0.6-0.7	3695
0.7-0.8	1896
0.8-0.85	387
0.85-0.9	146
0.9-0.95	47
0.95-1	40

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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC475219
High Similarity	1.0	NPC231518
High Similarity	0.9911	NPC193893
High Similarity	0.9821	NPC40749
High Similarity	0.982	NPC469756
High Similarity	0.982	NPC55532
High Similarity	0.982	NPC32177
High Similarity	0.982	NPC236973
High Similarity	0.982	NPC44899
High Similarity	0.982	NPC30483

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Drug Structure

NPD8033 OpenBabel08211712032D 57 63 0 0 1 0 0 0 0 0999 V2000 -5.2587 -1.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1203 3.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5576 4.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0783 -3.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4476 0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3986 0.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7818 2.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 3.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8308 2.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0224 3.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8533 4.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2466 0.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4236 1.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7020 -5.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2546 4.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3077 -1.0050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2600 4.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2956 1.2092 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9898 1.5693 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8634 2.4963 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6066 1.8272 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1668 2.3054 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4941 -4.9687 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5965 5.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7600 3.2189 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5430 -4.6597 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3351 -3.6816 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0783 -3.0124 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4056 -0.3870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5645 -1.6742 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6135 -1.3652 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0293 -3.3215 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.1487 0.2821 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0876 2.1873 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7655 3.1144 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5576 2.1362 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9588 -6.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1449 2.0974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4919 6.6621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7999 -5.3288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3841 -3.3726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8703 -2.0343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4545 -0.0780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8703 -2.0343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4625 5.1676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0998 -0.0269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9408 1.2603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2372 -4.2996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7725 -2.6523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1668 -7.5942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4539 1.1464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0078 -6.3070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3591 -4.0417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9193 -1.7253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7114 -0.7471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 35 1 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 11 17 2 0 0 0 0 11 24 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 22 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 46 1 0 0 0 0 16 1 1 1 0 0 0 16 30 1 0 0 0 0 16 47 1 0 0 0 0 17 25 1 0 0 0 0 18 34 1 6 0 0 0 19 48 1 1 0 0 0 20 21 1 0 0 0 0 20 34 1 1 0 0 0 21 36 1 6 0 0 0 22 25 1 0 0 0 0 22 38 1 1 0 0 0 23 14 1 1 0 0 0 23 26 1 0 0 0 0 23 49 1 0 0 0 0 24 39 2 0 0 0 0 24 46 1 0 0 0 0 25 35 1 1 0 0 0 26 27 1 0 0 0 0 26 40 1 6 0 0 0 27 28 1 0 0 0 0 27 41 1 1 0 0 0 28 32 1 0 0 0 0 28 42 1 6 0 0 0 29 31 1 0 0 0 0 29 33 1 0 0 0 0 29 43 1 6 0 0 0 30 31 1 0 0 0 0 30 50 1 1 0 0 0 31 45 1 1 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 33 47 1 0 0 0 0 33 48 1 1 0 0 0 34 2 1 1 0 0 0 35 36 1 1 0 0 0 36 44 1 1 0 0 0 37 51 1 0 0 0 0 38 52 1 0 0 0 0 40 53 1 0 0 0 0 41 54 1 0 0 0 0 42 55 1 0 0 0 0 43 56 1 0 0 0 0 44 57 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001629
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	56840973
ChEBI
CAS Number

Drug Properties

Molecular Weight	712.37
ALogP	-3.3841
MLogP	3.88
XLogP	0.803
HDA	14
HBD	7
Rotatable Bonds	18
TPSA	214.06
RO5 Violation	2