NPASS drugs

Drug Information

Drug ID:	NPD8029
Drug Name:
Molecular Formula:	C36H52O11
Canonical SMILES:	CCCCC1(CC[C@@]2(O[C@H]1/C=C/C(=C/C(=O)O)/C)CC[C@@H]([C@H](O2)C/C=C(/C=C/[C@@H]([C@H](/C=C/C(=O)O)C)O)C)C)OC(=O)CCC(=O)O
Standard InCHI:	InChI=1S/C36H52O11/c1-6-7-19-35(47-34(44)17-16-32(40)41)21-22-36(46-30(35)14-10-25(3)23-33(42)43)20-18-27(5)29(45-36)13-9-24(2)8-12-28(37)26(4)11-15-31(38)39/h8-12,14-15,23,26-30,37H,6-7,13,16-22H2,1-5H3,(H,38,39)(H,40,41)(H,42,43)/b12-8+,14-10+,15-11+,24-9+,25-23+/t26-,27-,28-,29+,30-,35?,36-/m0/s1
Standard InCHIKey:	ZESGNAJSBDILTB-BUCOAGSWSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8029

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	136
0.1-0.2	664
0.2-0.3	2489
0.3-0.4	4527
0.4-0.5	11129
0.5-0.6	7016
0.6-0.7	4155
0.7-0.8	725
0.8-0.85	40
0.85-0.9	8
0.9-0.95	0
0.95-1	1

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	0.957	NPC203627
High Similarity	0.8901	NPC313658
High Similarity	0.8901	NPC316138
High Similarity	0.8632	NPC472196
High Similarity	0.8632	NPC472195
High Similarity	0.8632	NPC238090
High Similarity	0.8571	NPC475653
High Similarity	0.8557	NPC255410
High Similarity	0.8542	NPC159698
Intermediate Similarity	0.8478	NPC471494

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Drug Structure

NPD8029 OpenBabel08211712032D 51 52 0 0 1 0 0 0 0 0999 V2000 -2.5085 -2.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2156 -2.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9568 -1.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3405 2.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4710 1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9909 -0.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 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 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.0000 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 -1.7321 8.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 7.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 2 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 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1338 3.5831 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 -2.3949 1.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 3 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 -2.5981 6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 11.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 9.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0033 4.5745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0577 3.2004 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 3.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1882 2.2090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 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 -2.5254 0.6088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 10.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8511 3.8092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 6 7 1 0 0 0 0 7 19 1 0 0 0 0 8 12 2 0 0 0 0 8 24 1 0 0 0 0 9 13 1 0 0 0 0 9 24 2 0 0 0 0 10 14 2 0 0 0 0 10 25 1 0 0 0 0 11 15 2 0 0 0 0 11 26 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 34 1 0 0 0 0 18 20 1 0 0 0 0 18 27 1 0 0 0 0 19 35 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 25 2 0 0 0 0 23 33 1 0 0 0 0 26 4 1 6 0 0 0 26 28 1 0 0 0 0 27 5 1 1 0 0 0 27 29 1 0 0 0 0 28 12 1 6 0 0 0 28 37 1 0 0 0 0 29 13 1 6 0 0 0 29 45 1 0 0 0 0 30 35 1 1 0 0 0 30 46 1 0 0 0 0 31 38 2 0 0 0 0 31 39 1 0 0 0 0 32 40 2 0 0 0 0 32 41 1 0 0 0 0 33 42 2 0 0 0 0 33 43 1 0 0 0 0 34 44 2 0 0 0 0 34 47 1 0 0 0 0 35 47 1 0 0 0 0 36 20 1 6 0 0 0 36 45 1 0 0 0 0 36 46 1 0 0 0 0 37 48 1 0 0 0 0 39 49 1 0 0 0 0 41 50 1 0 0 0 0 43 51 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC001206
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9939560
ChEBI
CAS Number

Drug Properties

Molecular Weight	660.35
ALogP	1.2814
MLogP	4.21
XLogP	5.272
HDA	11
HBD	4
Rotatable Bonds	27
TPSA	176.89
RO5 Violation	3