Drug Information

Drug ID:  NPD7390
Drug Name:  synthetic hypericin, Nexell
Molecular Formula:  C30H16O8
Canonical SMILES:  Oc1cc(C)c2c3c1C(=O)c1c(O)cc(c4c1c3c1c3c2c(C)cc(c3C(=O)c2c1c4c(O)cc2O)O)O
Standard InCHI:  InChI=1S/C30H16O8/c1-7-3-9(31)19-23-15(7)16-8(2)4-10(32)20-24(16)28-26-18(12(34)6-14(36)22(26)30(20)38)17-11(33)5-13(35)21(29(19)37)25(17)27(23)28/h3-6,31-36H,1-2H3
Standard InCHIKey:  BTXNYTINYBABQR-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7390

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 1.0 NPC227841
High Similarity 0.9786 NPC290194
High Similarity 0.9786 NPC37709
High Similarity 0.9783 NPC174905
High Similarity 0.9783 NPC293545
High Similarity 0.964 NPC295712
High Similarity 0.964 NPC474203
High Similarity 0.964 NPC296752
High Similarity 0.964 NPC313047
High Similarity 0.964 NPC451542
High Similarity 0.951 NPC477221
High Similarity 0.9504 NPC12402
High Similarity 0.9433 NPC10764
High Similarity 0.9357 NPC246638
High Similarity 0.9291 NPC239136
High Similarity 0.9291 NPC19631
High Similarity 0.9275 NPC191976
High Similarity 0.9225 NPC471682
High Similarity 0.9209 NPC474110
High Similarity 0.9209 NPC44960
High Similarity 0.9197 NPC267205
High Similarity 0.9167 NPC110882
High Similarity 0.9167 NPC85393
High Similarity 0.9167 NPC271944
High Similarity 0.9155 NPC257644
High Similarity 0.9116 NPC35
High Similarity 0.9097 NPC471683
High Similarity 0.9078 NPC242994
High Similarity 0.9078 NPC138099
High Similarity 0.9073 NPC472060
High Similarity 0.9073 NPC470342
High Similarity 0.9073 NPC472052
High Similarity 0.9071 NPC471905
High Similarity 0.9021 NPC474961
High Similarity 0.9014 NPC181560
High Similarity 0.9014 NPC169452
High Similarity 0.9007 NPC177650
High Similarity 0.9 NPC254847
High Similarity 0.8993 NPC472262
High Similarity 0.8993 NPC161964
High Similarity 0.8993 NPC287604
High Similarity 0.8947 NPC312993
High Similarity 0.8947 NPC186325
High Similarity 0.8944 NPC143438
High Similarity 0.8936 NPC53001
High Similarity 0.8936 NPC53206
High Similarity 0.8936 NPC53414
High Similarity 0.8913 NPC474517
High Similarity 0.8913 NPC72669
High Similarity 0.8889 NPC135524
High Similarity 0.8889 NPC193555
High Similarity 0.8889 NPC189552
High Similarity 0.8889 NPC273467
High Similarity 0.8873 NPC87723
High Similarity 0.8865 NPC118919
High Similarity 0.8857 NPC12070
High Similarity 0.8857 NPC282780
High Similarity 0.8857 NPC166480
High Similarity 0.8819 NPC110810
High Similarity 0.8819 NPC204045
High Similarity 0.8819 NPC305845
High Similarity 0.8811 NPC190457
High Similarity 0.8808 NPC66508
High Similarity 0.8808 NPC226656
High Similarity 0.8803 NPC62272
High Similarity 0.8794 NPC249272
High Similarity 0.8786 NPC114183
High Similarity 0.8768 NPC92624
High Similarity 0.8767 NPC244691
High Similarity 0.8767 NPC471906
High Similarity 0.8759 NPC85310
High Similarity 0.8758 NPC324736
High Similarity 0.875 NPC225243
High Similarity 0.8723 NPC270899
High Similarity 0.8723 NPC44437
High Similarity 0.8718 NPC469664
High Similarity 0.8716 NPC34802
High Similarity 0.8714 NPC175738
High Similarity 0.871 NPC15374
High Similarity 0.8707 NPC34482
High Similarity 0.8705 NPC259942
High Similarity 0.869 NPC290550
High Similarity 0.8684 NPC66029
High Similarity 0.8684 NPC254351
High Similarity 0.8671 NPC245923
High Similarity 0.8667 NPC205766
High Similarity 0.8662 NPC290803
High Similarity 0.8662 NPC283088
High Similarity 0.8662 NPC477835
High Similarity 0.8652 NPC37299
High Similarity 0.8652 NPC180261
High Similarity 0.8652 NPC225051
High Similarity 0.8649 NPC470570
High Similarity 0.8645 NPC18380
High Similarity 0.8639 NPC48762
High Similarity 0.8639 NPC193703
High Similarity 0.8639 NPC21599
High Similarity 0.8636 NPC228654
High Similarity 0.8636 NPC18699
High Similarity 0.8636 NPC55443
High Similarity 0.8618 NPC472211
High Similarity 0.8613 NPC477454
High Similarity 0.8611 NPC13715
High Similarity 0.8611 NPC20210
High Similarity 0.8601 NPC155211
High Similarity 0.8601 NPC474813
High Similarity 0.86 NPC329933
High Similarity 0.8581 NPC292863
High Similarity 0.8581 NPC184326
High Similarity 0.8571 NPC84266
High Similarity 0.8562 NPC477836
High Similarity 0.8562 NPC187843
High Similarity 0.8562 NPC318270
High Similarity 0.8551 NPC473691
High Similarity 0.8551 NPC160499
High Similarity 0.8551 NPC267846
High Similarity 0.8526 NPC137232
High Similarity 0.8526 NPC219686
High Similarity 0.8523 NPC143685
High Similarity 0.8521 NPC48036
High Similarity 0.8521 NPC314048
High Similarity 0.8516 NPC51760
High Similarity 0.8516 NPC195167
High Similarity 0.8503 NPC73061
High Similarity 0.8503 NPC137649
High Similarity 0.8503 NPC469520
High Similarity 0.8503 NPC182255
High Similarity 0.8503 NPC94076
High Similarity 0.85 NPC109123
High Similarity 0.85 NPC474998
High Similarity 0.85 NPC24435
Intermediate Similarity 0.8497 NPC71061
Intermediate Similarity 0.8497 NPC194593
Intermediate Similarity 0.8497 NPC72425
Intermediate Similarity 0.8497 NPC303485
Intermediate Similarity 0.8497 NPC329844
Intermediate Similarity 0.8497 NPC290830
Intermediate Similarity 0.8491 NPC470341
Intermediate Similarity 0.8491 NPC234497
Intermediate Similarity 0.8491 NPC472058
Intermediate Similarity 0.8491 NPC105414
Intermediate Similarity 0.8491 NPC324522
Intermediate Similarity 0.8489 NPC105157
Intermediate Similarity 0.8489 NPC190043
Intermediate Similarity 0.8489 NPC103356
Intermediate Similarity 0.8489 NPC100067
Intermediate Similarity 0.8489 NPC30501
Intermediate Similarity 0.8489 NPC98254
Intermediate Similarity 0.8489 NPC266689
Intermediate Similarity 0.8489 NPC72158
Intermediate Similarity 0.8489 NPC169250
Intermediate Similarity 0.8489 NPC162612
Intermediate Similarity 0.8489 NPC116513
Intermediate Similarity 0.8489 NPC23126
Intermediate Similarity 0.8487 NPC111112
Intermediate Similarity 0.8487 NPC67322
Intermediate Similarity 0.8487 NPC222713
Intermediate Similarity 0.8487 NPC138299
Intermediate Similarity 0.8487 NPC149526
Intermediate Similarity 0.8487 NPC474417
Intermediate Similarity 0.8483 NPC473622
Intermediate Similarity 0.8477 NPC288036
Intermediate Similarity 0.8477 NPC97028
Intermediate Similarity 0.8477 NPC97029
Intermediate Similarity 0.8477 NPC65589
Intermediate Similarity 0.8477 NPC158338
Intermediate Similarity 0.8477 NPC100985
Intermediate Similarity 0.8471 NPC315772
Intermediate Similarity 0.8467 NPC56433
Intermediate Similarity 0.8467 NPC289042
Intermediate Similarity 0.8467 NPC312929
Intermediate Similarity 0.8467 NPC245584
Intermediate Similarity 0.8467 NPC190648
Intermediate Similarity 0.8467 NPC126767
Intermediate Similarity 0.8467 NPC118027
Intermediate Similarity 0.8462 NPC476506
Intermediate Similarity 0.8462 NPC50924
Intermediate Similarity 0.8462 NPC474519
Intermediate Similarity 0.8457 NPC477992
Intermediate Similarity 0.8457 NPC477991
Intermediate Similarity 0.8456 NPC68441
Intermediate Similarity 0.8452 NPC317580
Intermediate Similarity 0.8442 NPC121649
Intermediate Similarity 0.8442 NPC248739
Intermediate Similarity 0.8442 NPC265624
Intermediate Similarity 0.8442 NPC14606
Intermediate Similarity 0.8442 NPC205026
Intermediate Similarity 0.8442 NPC52611
Intermediate Similarity 0.8442 NPC150908
Intermediate Similarity 0.8442 NPC100049
Intermediate Similarity 0.8442 NPC186227
Intermediate Similarity 0.8442 NPC215203
Intermediate Similarity 0.8442 NPC158027
Intermediate Similarity 0.8442 NPC159707
Intermediate Similarity 0.844 NPC62219
Intermediate Similarity 0.8435 NPC106519
Intermediate Similarity 0.8435 NPC477275
Intermediate Similarity 0.8435 NPC91019
Intermediate Similarity 0.8429 NPC221777
Intermediate Similarity 0.8429 NPC473017

Drug Structure

External Identifiers

TTD   DIB004227
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  504.08
ALogP  -2.0054
MLogP  3.88
XLogP  1.306
HDA  2
HBD  6
Rotatable Bonds  8
TPSA  155.52
RO5 Violation  1