NPASS drugs

Drug Information

Drug ID:	NPD8166
Drug Name:	50-235
Molecular Formula:	C39H52O7
Canonical SMILES:	O=C(OC[C@@]12CC[C@@]3([C@H](C1=CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)CC(CC3)(C)C)C(=O)O)/C=C/c1ccc(c(c1)O)O
Standard InCHI:	InChI=1S/C39H52O7/c1-34(2)17-18-38(33(44)45)19-20-39(23-46-32(43)12-8-24-7-10-27(40)28(41)21-24)25(26(38)22-34)9-11-30-36(5)15-14-31(42)35(3,4)29(36)13-16-37(30,39)6/h7-10,12,21,26,29-30,40-41H,11,13-20,22-23H2,1-6H3,(H,44,45)/b12-8+/t26-,29-,30+,36-,37+,38-,39-/m0/s1
Standard InCHIKey:	RHAKBYCTYSBWIE-QWZNMBRFSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8166

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	220
0.1-0.2	1002
0.2-0.3	1708
0.3-0.4	3372
0.4-0.5	6503
0.5-0.6	6443
0.6-0.7	8636
0.7-0.8	2771
0.8-0.85	157
0.85-0.9	48
0.9-0.95	25
0.95-1	5

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	0.9779	NPC477873
High Similarity	0.9779	NPC469447
High Similarity	0.9701	NPC471152
High Similarity	0.9638	NPC53520
High Similarity	0.9552	NPC43353
High Similarity	0.9429	NPC8102
High Similarity	0.9429	NPC66894
High Similarity	0.9348	NPC27518
High Similarity	0.9348	NPC304110
High Similarity	0.9343	NPC182249

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Drug Structure

NPD8166 OpenBabel08211713002D 49 54 0 0 1 0 0 0 0 0999 V2000 2.6489 -2.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5724 -3.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4909 4.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9818 3.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7006 1.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8503 0.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8022 0.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1017 0.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7006 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6525 0.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7006 0.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2514 0.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8503 2.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7006 3.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7006 2.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8503 1.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8503 -3.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8503 -1.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8503 -0.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9520 -0.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7006 -1.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7006 0.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9520 0.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8503 -0.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8503 -1.4727 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6525 -0.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8022 -0.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.9455 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8503 1.4727 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8503 4.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4011 0.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8503 -2.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7006 -2.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8503 2.4545 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.9818 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -1.9636 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5028 -0.9818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8022 -1.9636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8503 5.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4011 1.9636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7006 -1.9636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8503 -3.4364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5508 0.4909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5028 -1.9636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9520 -2.4545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.9273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 34 1 0 0 0 0 3 35 1 0 0 0 0 4 35 1 0 0 0 0 6 37 1 0 0 0 0 7 10 2 0 0 0 0 7 24 1 0 0 0 0 8 12 2 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 25 2 0 0 0 0 10 27 1 0 0 0 0 11 30 1 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 24 2 0 0 0 0 21 28 1 0 0 0 0 22 26 1 0 0 0 0 22 34 1 0 0 0 0 23 46 1 0 0 0 0 25 26 1 0 0 0 0 25 39 1 0 0 0 0 26 38 1 6 0 0 0 27 28 2 0 0 0 0 27 40 1 0 0 0 0 28 41 1 0 0 0 0 29 35 1 0 0 0 0 29 36 1 1 0 0 0 30 36 1 1 0 0 0 30 37 1 0 0 0 0 31 35 1 0 0 0 0 31 42 2 0 0 0 0 32 43 2 0 0 0 0 32 46 1 0 0 0 0 33 44 2 0 0 0 0 33 45 1 0 0 0 0 36 5 1 1 0 0 0 37 39 1 6 0 0 0 38 33 1 1 0 0 0 39 23 1 6 0 0 0 40 47 1 0 0 0 0 41 48 1 0 0 0 0 45 49 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB004469
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	632.37
ALogP	1.4185
MLogP	4.98
XLogP	8.219
HDA	5
HBD	3
Rotatable Bonds	15
TPSA	121.13
RO5 Violation	1