NPASS drugs

Drug Information

Drug ID:	NPD8055
Drug Name:
Molecular Formula:	C37H40O9
Canonical SMILES:	COc1cc(ccc1O)CC(=O)OCC1=C[C@H]2[C@H]3O[C@]4(O[C@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)[C@@H](C[C@@]3(O4)C(=C)C)C)Cc1ccccc1
Standard InCHI:	InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27+,30-,33-,34-,35-,36-,37-/m1/s1
Standard InCHIKey:	DSDNAKHZNJAGHN-MXTYGGKSSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8055

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	308
0.1-0.2	1120
0.2-0.3	2177
0.3-0.4	4087
0.4-0.5	6737
0.5-0.6	5381
0.6-0.7	4653
0.7-0.8	5999
0.8-0.85	412
0.85-0.9	14
0.9-0.95	0
0.95-1	2

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	NPC108191
High Similarity	1.0	NPC93685
High Similarity	0.8807	NPC188217
High Similarity	0.875	NPC254588
High Similarity	0.8701	NPC102367
High Similarity	0.8686	NPC469438
High Similarity	0.8636	NPC469397
High Similarity	0.8629	NPC316539
High Similarity	0.858	NPC469354
High Similarity	0.8571	NPC148185

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Drug Structure

NPD8055 OpenBabel08211712032D 48 54 0 0 1 0 0 0 0 0999 V2000 -3.4353 -1.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4301 -2.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6896 4.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8313 1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6921 2.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9509 -0.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8899 -0.9582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2736 0.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1515 -1.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5353 -0.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4265 0.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3327 0.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4594 2.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8021 0.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4265 2.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0671 1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9929 -0.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8021 2.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7359 -1.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2545 1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6434 -1.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1246 3.7527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4230 0.5727 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4743 -0.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9733 1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3482 1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5751 -0.1974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.7859 1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3327 2.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5910 1.8460 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6139 0.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1328 3.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3875 -1.4419 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5751 2.6308 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9785 -0.8546 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0144 -0.8194 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5910 0.5874 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.6921 1.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0671 -0.3530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6321 4.5655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3624 2.1820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7859 2.7864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7076 0.4319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5555 -1.4273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9943 -0.1453 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 -10.1453 0.4319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3674 1.2757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 42 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 24 2 0 0 0 0 10 24 1 0 0 0 0 11 12 2 0 0 0 0 11 25 1 0 0 0 0 12 28 1 0 0 0 0 13 22 2 0 0 0 0 13 30 1 0 0 0 0 14 26 2 0 0 0 0 14 27 1 0 0 0 0 15 25 2 0 0 0 0 15 29 1 0 0 0 0 16 25 1 0 0 0 0 16 31 1 0 0 0 0 17 23 1 0 0 0 0 17 35 1 0 0 0 0 18 26 1 0 0 0 0 18 34 1 0 0 0 0 19 24 1 0 0 0 0 20 26 1 0 0 0 0 20 43 1 0 0 0 0 22 32 1 0 0 0 0 23 37 1 1 0 0 0 27 33 1 0 0 0 0 27 37 1 6 0 0 0 28 29 2 0 0 0 0 28 38 1 0 0 0 0 29 42 1 0 0 0 0 30 34 1 1 0 0 0 30 37 1 0 0 0 0 31 39 2 0 0 0 0 31 43 1 0 0 0 0 32 34 1 0 0 0 0 32 40 2 0 0 0 0 33 35 1 1 0 0 0 33 44 1 0 0 0 0 34 41 1 1 0 0 0 35 21 1 1 0 0 0 35 45 1 0 0 0 0 36 19 1 1 0 0 0 36 44 1 0 0 0 0 36 45 1 0 0 0 0 36 46 1 0 0 0 0 37 46 1 1 0 0 0 38 47 1 0 0 0 0 41 48 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000956
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5702546
ChEBI
CAS Number

Drug Properties

Molecular Weight	628.27
ALogP	0.9136
MLogP	4.54
XLogP	4.598
HDA	7
HBD	2
Rotatable Bonds	15
TPSA	120.75
RO5 Violation	0