NPASS drugs

Drug Information

Drug ID:	NPD7966
Drug Name:
Molecular Formula:	C35H46O14
Canonical SMILES:	CC[C@@H](C[C@@H](/C=C/C(=O)O[C@@H]1[C@@H](O)[C@@]2(O[C@@]1(C(=O)O)[C@](O)(C(=O)O)[C@H](O2)C(=O)O)CCC(=C)[C@H]([C@@H](Cc1ccccc1)C)OC(=O)C)C)C
Standard InCHI:	InChI=1S/C35H46O14/c1-7-19(2)17-20(3)13-14-25(37)47-28-27(38)33(48-29(30(39)40)34(45,31(41)42)35(28,49-33)32(43)44)16-15-21(4)26(46-23(6)36)22(5)18-24-11-9-8-10-12-24/h8-14,19-20,22,26-29,38,45H,4,7,15-18H2,1-3,5-6H3,(H,39,40)(H,41,42)(H,43,44)/b14-13+/t19-,20+,22+,26+,27+,28+,29+,33-,34+,35-/m0/s1
Standard InCHIKey:	DFKDOZMCHOGOBR-NCSQYGPNSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7966

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	173
0.1-0.2	680
0.2-0.3	1532
0.3-0.4	3502
0.4-0.5	6281
0.5-0.6	10531
0.6-0.7	7245
0.7-0.8	891
0.8-0.85	51
0.85-0.9	4
0.9-0.95	0
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	0.8779	NPC237182
High Similarity	0.8779	NPC226101
High Similarity	0.8702	NPC231627
High Similarity	0.8538	NPC138798
Intermediate Similarity	0.8462	NPC141970
Intermediate Similarity	0.8462	NPC140561
Intermediate Similarity	0.8451	NPC477737
Intermediate Similarity	0.8397	NPC473881
Intermediate Similarity	0.838	NPC277053
Intermediate Similarity	0.838	NPC301946

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Drug Structure

NPD7966 OpenBabel08211712032D 54 56 0 0 1 0 0 0 0 0999 V2000 -2.4896 -6.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4896 -6.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0104 -5.8377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0347 2.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3010 4.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0361 5.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9896 -5.8377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8336 7.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1945 6.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8455 7.6998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5673 5.8346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2183 6.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0104 -4.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5104 -3.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4194 1.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7804 0.8540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4896 -4.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9520 5.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9896 -5.8377 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5104 -4.9717 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0466 2.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3129 4.2769 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6633 4.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5792 5.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4896 -3.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6857 3.4980 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8963 -0.5940 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4896 -1.5076 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1027 -0.2513 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0162 0.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0801 -0.9262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6641 -2.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1532 0.0751 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0811 -0.9711 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5049 -1.4030 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6514 4.7381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9896 -4.1056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8745 -0.3861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1207 1.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8252 -0.4324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5408 -0.0387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6185 -1.7690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5986 -2.7461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1113 -3.0217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9800 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3024 3.6518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9896 -2.3736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5534 0.2143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7129 -0.4249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5436 -1.1292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7388 -0.0256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6175 -1.7241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0478 -4.0090 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 1 7 1 0 0 0 0 4 21 2 0 0 0 0 6 23 1 0 0 0 0 7 19 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 24 2 0 0 0 0 12 24 1 0 0 0 0 13 14 2 0 0 0 0 13 20 1 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 22 1 0 0 0 0 18 24 1 0 0 0 0 19 2 1 1 0 0 0 20 3 1 1 0 0 0 22 5 1 6 0 0 0 22 26 1 0 0 0 0 23 36 2 0 0 0 0 23 46 1 0 0 0 0 25 37 2 0 0 0 0 25 47 1 0 0 0 0 26 21 1 6 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 33 1 1 0 0 0 27 38 1 0 0 0 0 28 35 1 6 0 0 0 28 47 1 0 0 0 0 29 30 1 0 0 0 0 29 34 1 6 0 0 0 29 48 1 0 0 0 0 30 39 2 0 0 0 0 30 40 1 0 0 0 0 31 34 1 0 0 0 0 31 41 2 0 0 0 0 31 42 1 0 0 0 0 32 43 2 0 0 0 0 32 44 1 0 0 0 0 33 16 1 6 0 0 0 33 48 1 0 0 0 0 33 49 1 0 0 0 0 34 35 1 1 0 0 0 34 45 1 0 0 0 0 35 32 1 6 0 0 0 35 49 1 0 0 0 0 38 50 1 0 0 0 0 40 51 1 0 0 0 0 42 52 1 0 0 0 0 44 53 1 0 0 0 0 45 54 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006186
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6438355
ChEBI
CAS Number

Drug Properties

Molecular Weight	690.29
ALogP	-1.7841
MLogP	3.77
XLogP	6.293
HDA	14
HBD	5
Rotatable Bonds	29
TPSA	223.42
RO5 Violation	3