NPASS drugs

Drug Information

Drug ID:	NPD7993
Drug Name:
Molecular Formula:	C36H28O16
Canonical SMILES:	Oc1cc2O[C@@H]([C@@H](Cc2c(c1)O)OC(=O)c1cc(O)c(c(c1)O)O)c1cc2cc(cc(=O)c(c2c(c1O)O)O)[C@H]1Oc2cc(O)cc(c2C[C@H]1O)O
Standard InCHI:	"InChI=1S/C36H28O16/c37-15-6-20(39)17-10-25(44)34(50-26(17)8-15)13-1-12-2-19(30(45)33(48)29(12)32(47)24(43)3-13)35-28(11-18-21(40)7-16(38)9-27(18)51-35)52-36(49)14-4-22(41)31(46)23(42)5-14/h1-9,25,28,34-35,37-42,44-46,48H,10-11H2,(H,43,47)/t25-,28-,34-,35-/m1/s1"
Standard InCHIKey:	AATSUYYYTHJRJO-RZYARBFNSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7993

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	122176
0.1-0.2	84897
0.2-0.3	4149
0.3-0.4	368
0.4-0.5	95
0.5-0.6	48
0.6-0.7	7
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6988	NPC505689
Remote Similarity	0.6264	NPC490413
Remote Similarity	0.6264	NPC533574
Remote Similarity	0.6264	NPC579272
Remote Similarity	0.6264	NPC600812
Remote Similarity	0.6173	NPC490410
Remote Similarity	0.6082	NPC505869
Remote Similarity	0.5977	NPC302466
Remote Similarity	0.5926	NPC550169
Remote Similarity	0.5926	NPC580349
Remote Similarity	0.5844	NPC291948
Remote Similarity	0.5844	NPC104983
Remote Similarity	0.5844	NPC250436
Remote Similarity	0.5844	NPC300845
Remote Similarity	0.5844	NPC88803
Remote Similarity	0.5844	NPC600488
Remote Similarity	0.5844	NPC608188
Remote Similarity	0.5844	NPC611881
Remote Similarity	0.573	NPC602382
Remote Similarity	0.5581	NPC525932
Remote Similarity	0.5581	NPC603291
Remote Similarity	0.5488	NPC38779
Remote Similarity	0.5488	NPC114179
Remote Similarity	0.5488	NPC68324
Remote Similarity	0.5488	NPC289322
Remote Similarity	0.5488	NPC156818
Remote Similarity	0.5488	NPC160512
Remote Similarity	0.5488	NPC604247
Remote Similarity	0.5488	NPC605110
Remote Similarity	0.5488	NPC607527
Remote Similarity	0.5464	NPC597449
Remote Similarity	0.5412	NPC110825
Remote Similarity	0.5412	NPC502814
Remote Similarity	0.5357	NPC283785
Remote Similarity	0.5349	NPC574067
Remote Similarity	0.5349	NPC603842
Remote Similarity	0.5326	NPC490387
Remote Similarity	0.5326	NPC545609
Remote Similarity	0.5326	NPC602962
Remote Similarity	0.5294	NPC9636
Remote Similarity	0.5238	NPC146095
Remote Similarity	0.5233	NPC87317
Remote Similarity	0.5181	NPC559648
Remote Similarity	0.5176	NPC71265
Remote Similarity	0.5176	NPC300782
Remote Similarity	0.5165	NPC65333
Remote Similarity	0.5132	NPC268266
Remote Similarity	0.5132	NPC42760
Remote Similarity	0.5132	NPC220825
Remote Similarity	0.5132	NPC268342
Remote Similarity	0.5132	NPC17308
Remote Similarity	0.5132	NPC602526
Remote Similarity	0.5132	NPC608295
Remote Similarity	0.5114	NPC308402
Remote Similarity	0.5114	NPC491254

Drug Structure

NPD7993 OpenBabel08211712032D 63 69 0 0 1 0 0 0 0 0999 V2000 4.2459 -0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6547 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7037 -3.3793 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 8.4455 -1.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1025 -2.8955 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 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2209 -0.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0690 -2.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0913 -2.7465 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 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7148 -3.5283 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 4.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2209 1.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4790 -2.1137 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4567 -1.8156 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 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4641 1.0000 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 4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2459 1.6235 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 5.8444 -1.1828 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0578 -2.2993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3495 -4.4592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8444 2.1828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4902 -2.2627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0234 2.5984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8332 -1.0338 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 1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6813 -3.0812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9730 -5.2410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8667 -1.4809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0678 2.8932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 1 13 1 0 0 0 0 2 12 1 0 0 0 0 2 19 2 0 0 0 0 3 13 2 0 0 0 0 3 24 1 0 0 0 0 4 14 2 0 0 0 0 4 22 1 0 0 0 0 5 14 1 0 0 0 0 5 23 2 0 0 0 0 6 15 2 0 0 0 0 6 20 1 0 0 0 0 7 16 2 0 0 0 0 7 21 1 0 0 0 0 8 15 1 0 0 0 0 8 26 2 0 0 0 0 9 16 1 0 0 0 0 9 27 2 0 0 0 0 10 17 1 0 0 0 0 10 25 1 0 0 0 0 11 18 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 20 2 0 0 0 0 17 26 1 0 0 0 0 18 21 2 0 0 0 0 18 27 1 0 0 0 0 19 30 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 31 2 0 0 0 0 22 41 1 0 0 0 0 23 31 1 0 0 0 0 23 42 1 0 0 0 0 24 32 1 0 0 0 0 24 43 2 0 0 0 0 25 34 1 0 0 0 0 25 44 1 1 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 35 1 0 0 0 0 28 52 1 6 0 0 0 29 32 2 0 0 0 0 29 33 1 0 0 0 0 30 33 2 0 0 0 0 30 45 1 0 0 0 0 31 46 1 0 0 0 0 32 47 1 0 0 0 0 33 48 1 0 0 0 0 34 13 1 1 0 0 0 34 50 1 0 0 0 0 35 19 1 6 0 0 0 35 51 1 0 0 0 0 36 49 2 0 0 0 0 36 52 1 0 0 0 0 37 53 1 0 0 0 0 38 54 1 0 0 0 0 39 55 1 0 0 0 0 40 56 1 0 0 0 0 41 57 1 0 0 0 0 42 58 1 0 0 0 0 44 59 1 0 0 0 0 45 60 1 0 0 0 0 46 61 1 0 0 0 0 47 62 1 0 0 0 0 48 63 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002104
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	22833650
ChEBI
CAS Number

Drug Properties

Molecular Weight	716.14
ALogP	-5.1961
MLogP	3.66
XLogP	-0.088
HDA	5
HBD	11
Rotatable Bonds	16
TPSA	284.36
RO5 Violation	1