NPASS drugs

Drug Information

Drug ID:	NPD7327
Drug Name:	Ouabain Hydrate
Molecular Formula:	C29H44O12.8H2O
Canonical SMILES:	OC[C@@]12[C@H](O)C[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1[C@H](O)C[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O.O.O.O.O.O.O.O.O
Standard InCHI:	InChI=1S/C29H44O12.8H2O/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31;;;;;;;;/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3;8*1H2/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-;;;;;;;;/m0......../s1
Standard InCHIKey:	TYBARJRCFHUHSN-DMJRSANLSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7327

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	170
0.1-0.2	1053
0.2-0.3	3129
0.3-0.4	5260
0.4-0.5	9360
0.5-0.6	5454
0.6-0.7	3795
0.7-0.8	2112
0.8-0.85	351
0.85-0.9	122
0.9-0.95	31
0.95-1	53

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	NPC83287
High Similarity	0.9907	NPC196429
High Similarity	0.9907	NPC158344
High Similarity	0.9907	NPC474418
High Similarity	0.9907	NPC471355
High Similarity	0.9907	NPC99728
High Similarity	0.9907	NPC471353
High Similarity	0.9907	NPC50305
High Similarity	0.9907	NPC87250
High Similarity	0.9907	NPC142066

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Drug Structure

NPD7327 OpenBabel08211711362D 73 70 0 0 1 0 0 0 0 0999 V2000 3.4646 -4.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5326 -3.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6936 -6.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2094 -4.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8546 -7.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2094 -5.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8883 -2.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3388 -5.9085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1772 -7.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6936 -3.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3186 -2.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0156 -4.9403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2629 -5.1178 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3719 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3387 -6.8773 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3716 -3.9717 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6936 -5.9086 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8546 -4.4560 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1772 -5.4242 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5361 -1.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8546 -5.4242 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3420 -5.4168 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1403 -6.3638 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8597 -7.0119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7807 -6.7130 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5326 -4.4561 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0156 -6.8773 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0156 -5.9086 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5326 -5.4242 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0685 -4.7390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0162 -3.9719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1772 -3.4876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3352 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6226 -4.7686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2194 -6.6627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6581 -7.9590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0156 -7.8456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5326 -6.3924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4201 -1.8406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9823 -5.7660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -7.3612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2861 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -10.0651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0182 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0182 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0182 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0182 -8.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0182 -11.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -12.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7693 -3.8181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2175 -3.0249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2563 -3.1884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8242 -3.8216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -6.0146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -8.2579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3676 -8.5651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2521 -7.0402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1521 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4201 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -9.5651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -9.5651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8842 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1521 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8842 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1521 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8842 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1521 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8842 -8.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1521 -8.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8842 -10.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1521 -10.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -12.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -12.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 26 1 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 4 6 1 0 0 0 0 4 16 1 0 0 0 0 5 27 1 0 0 0 0 6 29 1 0 0 0 0 7 14 2 0 0 0 0 7 20 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 9 15 1 0 0 0 0 9 27 1 0 0 0 0 10 18 1 0 0 0 0 10 26 1 0 0 0 0 11 14 1 0 0 0 0 11 39 1 0 0 0 0 12 30 1 0 0 0 0 13 1 1 6 0 0 0 13 22 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 15 41 1 1 0 0 0 16 26 1 1 0 0 0 17 21 1 0 0 0 0 17 29 1 6 0 0 0 18 21 1 0 0 0 0 18 31 1 6 0 0 0 19 28 1 1 0 0 0 19 32 1 0 0 0 0 20 33 2 0 0 0 0 20 39 1 0 0 0 0 21 28 1 1 0 0 0 22 23 1 0 0 0 0 22 34 1 1 0 0 0 23 24 1 0 0 0 0 23 35 1 6 0 0 0 24 25 1 0 0 0 0 24 36 1 6 0 0 0 25 40 1 0 0 0 0 25 41 1 1 0 0 0 26 29 1 1 0 0 0 27 28 1 1 0 0 0 27 37 1 0 0 0 0 28 12 1 1 0 0 0 29 38 1 1 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 34 53 1 0 0 0 0 35 54 1 0 0 0 0 36 55 1 0 0 0 0 37 56 1 0 0 0 0 38 57 1 0 0 0 0 42 58 1 0 0 0 0 42 59 1 0 0 0 0 43 60 1 0 0 0 0 43 61 1 0 0 0 0 44 62 1 0 0 0 0 44 63 1 0 0 0 0 45 64 1 0 0 0 0 45 65 1 0 0 0 0 46 66 1 0 0 0 0 46 67 1 0 0 0 0 47 68 1 0 0 0 0 47 69 1 0 0 0 0 48 70 1 0 0 0 0 48 71 1 0 0 0 0 49 72 1 0 0 0 0 49 73 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	584.28
ALogP	-4.1486
MLogP	3.33
XLogP	-0.808
HDA	12
HBD	8
Rotatable Bonds	14
TPSA	206.6
RO5 Violation	2