Drug Information

Drug ID:  NPD7685
Drug Name:  picroliv
Molecular Formula:  C32H34O14
Canonical SMILES:  COc1cc(ccc1O)C(=O)OC[C@@]12O[C@H]2[C@H]([C@H]2[C@@H]1C(OC=C2)O[C@@H]1O[C@H](COC(=O)/C=C/c2ccccc2)[C@H]([C@@H]([C@H]1O)O)O)O
Standard InCHI:  InChI=1S/C32H34O14/c1-40-20-13-17(8-9-19(20)33)29(39)43-15-32-23-18(24(35)28(32)46-32)11-12-41-30(23)45-31-27(38)26(37)25(36)21(44-31)14-42-22(34)10-7-16-5-3-2-4-6-16/h2-13,18,21,23-28,30-31,33,35-38H,14-15H2,1H3/b10-7+/t18-,21-,23-,24+,25-,26+,27-,28+,30?,31+,32-/m1/s1
Standard InCHIKey:  LBRFKSXIDGWNGE-ZIFBFVIFSA-N
Max Developmental Stage:  Pre-registration
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7685

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.


  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

Similarity Level Similarity Score Natural Product ID
High Similarity 0.9689 NPC301910
High Similarity 0.9689 NPC130730
High Similarity 0.9571 NPC21956
High Similarity 0.9503 NPC476011
High Similarity 0.9503 NPC206815
High Similarity 0.9379 NPC138993
High Similarity 0.9379 NPC474936
High Similarity 0.9325 NPC109990
High Similarity 0.9264 NPC145847
High Similarity 0.9259 NPC478265
High Similarity 0.9212 NPC282551
High Similarity 0.9136 NPC187205
High Similarity 0.908 NPC179914
High Similarity 0.9068 NPC478232
High Similarity 0.9018 NPC226759
High Similarity 0.9006 NPC229548
High Similarity 0.9006 NPC478241
High Similarity 0.9006 NPC89693
High Similarity 0.8994 NPC470685
High Similarity 0.8957 NPC478266
High Similarity 0.8944 NPC194705
High Similarity 0.8896 NPC475484
High Similarity 0.8882 NPC269914
High Similarity 0.8882 NPC478249
High Similarity 0.8841 NPC478248
High Similarity 0.8834 NPC327032
High Similarity 0.8834 NPC191046
High Similarity 0.8834 NPC194095
High Similarity 0.8827 NPC203664
High Similarity 0.882 NPC147224
High Similarity 0.8788 NPC133984
High Similarity 0.8758 NPC478234
High Similarity 0.8758 NPC478236
High Similarity 0.8727 NPC471405
High Similarity 0.8721 NPC316539
High Similarity 0.8715 NPC475299
High Similarity 0.8712 NPC36130
High Similarity 0.8712 NPC134905
High Similarity 0.8698 NPC180586
High Similarity 0.8696 NPC308178
High Similarity 0.8675 NPC472860
High Similarity 0.8667 NPC10205
High Similarity 0.8659 NPC229354
High Similarity 0.865 NPC475379
High Similarity 0.865 NPC158546
High Similarity 0.865 NPC289021
High Similarity 0.8644 NPC299855
High Similarity 0.8644 NPC96194
High Similarity 0.8634 NPC18789
High Similarity 0.8623 NPC160780
High Similarity 0.8623 NPC289811
High Similarity 0.8623 NPC469384
High Similarity 0.8596 NPC189704
High Similarity 0.8596 NPC208818
High Similarity 0.8589 NPC240592
High Similarity 0.8589 NPC117346
High Similarity 0.858 NPC285108
High Similarity 0.858 NPC246024
High Similarity 0.858 NPC33298
High Similarity 0.8571 NPC239966
High Similarity 0.8571 NPC474234
High Similarity 0.8571 NPC203020
High Similarity 0.8563 NPC169645
High Similarity 0.8563 NPC1913
High Similarity 0.8563 NPC475663
High Similarity 0.8563 NPC286919
High Similarity 0.8563 NPC84482
High Similarity 0.8547 NPC475121
High Similarity 0.8547 NPC197708
High Similarity 0.8547 NPC658
High Similarity 0.8547 NPC476067
High Similarity 0.8545 NPC157898
High Similarity 0.8545 NPC137813
High Similarity 0.8529 NPC100420
High Similarity 0.8528 NPC111785
High Similarity 0.8528 NPC96599
High Similarity 0.8528 NPC478242
High Similarity 0.8521 NPC472859
High Similarity 0.8521 NPC25389
High Similarity 0.8521 NPC311803
High Similarity 0.8519 NPC473149
High Similarity 0.8503 NPC475378
Intermediate Similarity 0.8497 NPC472129
Intermediate Similarity 0.8497 NPC43434
Intermediate Similarity 0.848 NPC475738
Intermediate Similarity 0.8476 NPC69367
Intermediate Similarity 0.8475 NPC188217
Intermediate Similarity 0.8471 NPC41009
Intermediate Similarity 0.8462 NPC166277
Intermediate Similarity 0.8462 NPC119125
Intermediate Similarity 0.8462 NPC289346
Intermediate Similarity 0.8457 NPC473867
Intermediate Similarity 0.8457 NPC469354
Intermediate Similarity 0.8448 NPC5786
Intermediate Similarity 0.8448 NPC102851
Intermediate Similarity 0.8447 NPC478240
Intermediate Similarity 0.8443 NPC38699
Intermediate Similarity 0.8439 NPC472133
Intermediate Similarity 0.8439 NPC266545
Intermediate Similarity 0.8439 NPC202428
Intermediate Similarity 0.8434 NPC44730
Intermediate Similarity 0.8434 NPC245615
Intermediate Similarity 0.8434 NPC299706
Intermediate Similarity 0.8434 NPC115466
Intermediate Similarity 0.8434 NPC61604
Intermediate Similarity 0.8427 NPC473776
Intermediate Similarity 0.8427 NPC473205
Intermediate Similarity 0.8421 NPC227297
Intermediate Similarity 0.8415 NPC476394
Intermediate Similarity 0.8415 NPC98809
Intermediate Similarity 0.8409 NPC79736
Intermediate Similarity 0.8409 NPC67629
Intermediate Similarity 0.8402 NPC287872
Intermediate Similarity 0.8402 NPC74319
Intermediate Similarity 0.84 NPC195972
Intermediate Similarity 0.84 NPC163165
Intermediate Similarity 0.8398 NPC71385
Intermediate Similarity 0.8398 NPC230670
Intermediate Similarity 0.8393 NPC163635
Intermediate Similarity 0.8385 NPC302286
Intermediate Similarity 0.8385 NPC88754
Intermediate Similarity 0.8385 NPC237872
Intermediate Similarity 0.8385 NPC116104
Intermediate Similarity 0.8385 NPC263397
Intermediate Similarity 0.8382 NPC177362
Intermediate Similarity 0.8373 NPC478235
Intermediate Similarity 0.8373 NPC267091
Intermediate Similarity 0.8373 NPC478268
Intermediate Similarity 0.8373 NPC289438
Intermediate Similarity 0.8364 NPC470934
Intermediate Similarity 0.8364 NPC205054
Intermediate Similarity 0.8364 NPC188393
Intermediate Similarity 0.8363 NPC90905
Intermediate Similarity 0.8363 NPC148273
Intermediate Similarity 0.8363 NPC4013
Intermediate Similarity 0.8362 NPC267549
Intermediate Similarity 0.8354 NPC472969
Intermediate Similarity 0.8352 NPC469438
Intermediate Similarity 0.8352 NPC112708
Intermediate Similarity 0.8344 NPC37838
Intermediate Similarity 0.8343 NPC104275
Intermediate Similarity 0.8343 NPC49173
Intermediate Similarity 0.8343 NPC4747
Intermediate Similarity 0.8333 NPC110063
Intermediate Similarity 0.8333 NPC156624
Intermediate Similarity 0.8333 NPC131532
Intermediate Similarity 0.8333 NPC473281
Intermediate Similarity 0.8333 NPC172920
Intermediate Similarity 0.8333 NPC77922
Intermediate Similarity 0.8324 NPC200726
Intermediate Similarity 0.8324 NPC35924
Intermediate Similarity 0.8324 NPC199172
Intermediate Similarity 0.8323 NPC310661
Intermediate Similarity 0.8323 NPC105827
Intermediate Similarity 0.8315 NPC93685
Intermediate Similarity 0.8315 NPC108191
Intermediate Similarity 0.8314 NPC100425
Intermediate Similarity 0.8313 NPC140151
Intermediate Similarity 0.8313 NPC243891
Intermediate Similarity 0.8306 NPC473711
Intermediate Similarity 0.8305 NPC469397
Intermediate Similarity 0.8303 NPC92117
Intermediate Similarity 0.8295 NPC175230
Intermediate Similarity 0.8295 NPC172033
Intermediate Similarity 0.8295 NPC88560
Intermediate Similarity 0.8294 NPC76211
Intermediate Similarity 0.8282 NPC262182
Intermediate Similarity 0.8282 NPC34587
Intermediate Similarity 0.8282 NPC252292
Intermediate Similarity 0.8282 NPC100998
Intermediate Similarity 0.8282 NPC83743
Intermediate Similarity 0.8282 NPC34927
Intermediate Similarity 0.8282 NPC476382
Intermediate Similarity 0.8282 NPC216819
Intermediate Similarity 0.8282 NPC287615
Intermediate Similarity 0.8276 NPC298847
Intermediate Similarity 0.8276 NPC116745
Intermediate Similarity 0.8276 NPC128403
Intermediate Similarity 0.8276 NPC286809
Intermediate Similarity 0.8274 NPC472128
Intermediate Similarity 0.8274 NPC472127
Intermediate Similarity 0.8274 NPC469888
Intermediate Similarity 0.8272 NPC475213
Intermediate Similarity 0.8272 NPC152796
Intermediate Similarity 0.8266 NPC472130
Intermediate Similarity 0.8266 NPC472131
Intermediate Similarity 0.8261 NPC46644
Intermediate Similarity 0.8253 NPC227980
Intermediate Similarity 0.8253 NPC158635
Intermediate Similarity 0.8253 NPC182350
Intermediate Similarity 0.8253 NPC229882
Intermediate Similarity 0.8242 NPC248257
Intermediate Similarity 0.8242 NPC210611
Intermediate Similarity 0.8242 NPC192763
Intermediate Similarity 0.8242 NPC261122
Intermediate Similarity 0.8242 NPC215095
Intermediate Similarity 0.8242 NPC120621
Intermediate Similarity 0.8242 NPC3460
Intermediate Similarity 0.8242 NPC28651
Intermediate Similarity 0.8242 NPC199311

Drug Structure

External Identifiers

TTD   DIB003781
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  642.19
ALogP  -3.7559
MLogP  3.44
XLogP  3.034
HDA  12
HBD  5
Rotatable Bonds  18
TPSA  203.2
RO5 Violation  2