Natural Product: NPC473770

Natural Product ID:  NPC473770
Common Name:   Myrtucommulone I
IUPAC Name:   (4aS,8R,14S,14aR)-6-hexanoyl-1,4a,7-trihydroxy-2,2,4,4,10,10,12,12-octamethyl-8-(2-methylpropyl)-14-propan-2-yl-1,8,14,14a-tetrahydrochromeno[2,3-a]xanthene-3,9,11-trione
Synonyms:   Myrtucommulone I
Molecular Formula:   C41H58O9
Standard InCHIKey:  UCPPOTQBYGVTAX-XTYLUSIZSA-N
Standard InCHI:  InChI=1S/C41H58O9/c1-14-15-16-17-22(42)26-29(43)24-21(18-19(2)3)25-32(44)37(6,7)35(46)39(10,11)34(25)49-30(24)27-23(20(4)5)28-33(45)38(8,9)36(47)40(12,13)41(28,48)50-31(26)27/h19-21,23,28,33,43,45,48H,14-18H2,1-13H3/t21-,23-,28-,33?,41+/m1/s1
Canonical SMILES:  CCCCCC(=O)c1c(O)c2c(c3c1O[C@@]1(O)[C@H]([C@@H]3C(C)C)C(O)C(C(=O)C1(C)C)(C)C)OC1=C([C@@H]2CC(C)C)C(=O)C(C(=O)C1(C)C)(C)C
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO21908 Corymbia scabrida Species Myrtaceae Eukaryota Seeds PMID[18771320]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 = 16000 nM PubChem BioAssay data set

  Similar Natural Products in NPASS

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

●  The left chart: Distribution of similarity level between NPC473770 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
1.0 High Similarity NPC473509
1.0 High Similarity NPC475131
0.8961 High Similarity NPC470344
0.8816 High Similarity NPC472345
0.8792 High Similarity NPC157497
0.8792 High Similarity NPC81337
0.8792 High Similarity NPC285659
0.875 High Similarity NPC177995
0.875 High Similarity NPC474108
0.8733 High Similarity NPC321148
0.8733 High Similarity NPC323884
0.8733 High Similarity NPC321629
0.8733 High Similarity NPC326193
0.8726 High Similarity NPC257166
0.8684 High Similarity NPC470910
0.8675 High Similarity NPC112749
0.8671 High Similarity NPC15815
0.8671 High Similarity NPC51247
0.8671 High Similarity NPC472617
0.8667 High Similarity NPC476508
0.8667 High Similarity NPC316911
0.8667 High Similarity NPC316560
0.8645 High Similarity NPC473131
0.8645 High Similarity NPC470675
0.8645 High Similarity NPC178484
0.8627 High Similarity NPC300988
0.8627 High Similarity NPC10990
0.8618 High Similarity NPC470554
0.8618 High Similarity NPC288910
0.8618 High Similarity NPC118059
0.8618 High Similarity NPC133060
0.8616 High Similarity NPC472618
0.8616 High Similarity NPC195136
0.8609 High Similarity NPC325346
0.8608 High Similarity NPC318527
0.8608 High Similarity NPC323627
0.8608 High Similarity NPC324358
0.8608 High Similarity NPC1796
0.8608 High Similarity NPC322459
0.86 High Similarity NPC469818
0.8591 High Similarity NPC268178
0.8591 High Similarity NPC54820
0.8591 High Similarity NPC180501
0.859 High Similarity NPC166067
0.8581 High Similarity NPC38775
0.8581 High Similarity NPC470982
0.8581 High Similarity NPC470983
0.858 High Similarity NPC469394
0.858 High Similarity NPC17274
0.858 High Similarity NPC85047
0.858 High Similarity NPC120857
0.8571 High Similarity NPC124155
0.8571 High Similarity NPC469395
0.8571 High Similarity NPC257566
0.8562 High Similarity NPC175513
0.8553 High Similarity NPC105584
0.8553 High Similarity NPC307895
0.8553 High Similarity NPC96216
0.8553 High Similarity NPC33653
0.8553 High Similarity NPC470553
0.8553 High Similarity NPC184738
0.8553 High Similarity NPC474939
0.8553 High Similarity NPC470909
0.8543 High Similarity NPC111201
0.8537 High Similarity NPC193698
0.8535 High Similarity NPC121568
0.8533 High Similarity NPC270913
0.8533 High Similarity NPC240305
0.8526 High Similarity NPC312549
0.8526 High Similarity NPC325429
0.8526 High Similarity NPC209142
0.8523 High Similarity NPC322301
0.8523 High Similarity NPC255801
0.8516 High Similarity NPC471114
0.8516 High Similarity NPC19238
0.8516 High Similarity NPC307052
0.8516 High Similarity NPC104236
0.8516 High Similarity NPC139966
0.8516 High Similarity NPC164205
0.8516 High Similarity NPC473016
0.8509 High Similarity NPC473022
0.8509 High Similarity NPC44947
0.8506 High Similarity NPC245757
0.8506 High Similarity NPC304351
0.8506 High Similarity NPC473077
0.8506 High Similarity NPC283234
0.8506 High Similarity NPC296998
0.85 High Similarity NPC226462
0.85 High Similarity NPC98023
0.85 High Similarity NPC42965
0.85 High Similarity NPC121647
0.8497 Intermediate Similarity NPC470673
0.8497 Intermediate Similarity NPC473014
0.8497 Intermediate Similarity NPC271288
0.8497 Intermediate Similarity NPC117716
0.8497 Intermediate Similarity NPC224714
0.8497 Intermediate Similarity NPC235217
0.8497 Intermediate Similarity NPC470890
0.8497 Intermediate Similarity NPC71184
0.8497 Intermediate Similarity NPC470674
0.8497 Intermediate Similarity NPC206212
0.8491 Intermediate Similarity NPC208258
0.8491 Intermediate Similarity NPC475184
0.8487 Intermediate Similarity NPC112829
0.8487 Intermediate Similarity NPC472344
0.8487 Intermediate Similarity NPC294432
0.8487 Intermediate Similarity NPC266725
0.8487 Intermediate Similarity NPC470556
0.8481 Intermediate Similarity NPC470603
0.8481 Intermediate Similarity NPC470604
0.8481 Intermediate Similarity NPC477687
0.8481 Intermediate Similarity NPC470605
0.8481 Intermediate Similarity NPC37253
0.8481 Intermediate Similarity NPC477671
0.8481 Intermediate Similarity NPC79375
0.8477 Intermediate Similarity NPC289660
0.8477 Intermediate Similarity NPC82920
0.8477 Intermediate Similarity NPC164697
0.8476 Intermediate Similarity NPC5319
0.8476 Intermediate Similarity NPC102810
0.8476 Intermediate Similarity NPC54903
0.8476 Intermediate Similarity NPC286074
0.8476 Intermediate Similarity NPC20734
0.8471 Intermediate Similarity NPC56232
0.8471 Intermediate Similarity NPC10807
0.8471 Intermediate Similarity NPC161881
0.8471 Intermediate Similarity NPC150123
0.8471 Intermediate Similarity NPC244583
0.8467 Intermediate Similarity NPC272844
0.8467 Intermediate Similarity NPC254168
0.8467 Intermediate Similarity NPC248995
0.8462 Intermediate Similarity NPC321896
0.8462 Intermediate Similarity NPC476185
0.8462 Intermediate Similarity NPC471115
0.8462 Intermediate Similarity NPC474735
0.8462 Intermediate Similarity NPC188403
0.8462 Intermediate Similarity NPC29777
0.8462 Intermediate Similarity NPC476509
0.8452 Intermediate Similarity NPC145467
0.8452 Intermediate Similarity NPC160821
0.8452 Intermediate Similarity NPC10097
0.8452 Intermediate Similarity NPC161191
0.8452 Intermediate Similarity NPC132592
0.8447 Intermediate Similarity NPC472346
0.8447 Intermediate Similarity NPC103816
0.8447 Intermediate Similarity NPC47923
0.8447 Intermediate Similarity NPC61382
0.8447 Intermediate Similarity NPC114652
0.8442 Intermediate Similarity NPC472629
0.8442 Intermediate Similarity NPC142405
0.8442 Intermediate Similarity NPC111786
0.8442 Intermediate Similarity NPC228779
0.8442 Intermediate Similarity NPC246948
0.8442 Intermediate Similarity NPC20488
0.8442 Intermediate Similarity NPC475052
0.8442 Intermediate Similarity NPC176229
0.8442 Intermediate Similarity NPC83357
0.8442 Intermediate Similarity NPC285630
0.8442 Intermediate Similarity NPC476088
0.8442 Intermediate Similarity NPC301276
0.8442 Intermediate Similarity NPC127059
0.8442 Intermediate Similarity NPC82534
0.8442 Intermediate Similarity NPC214774
0.8442 Intermediate Similarity NPC67805
0.8442 Intermediate Similarity NPC470647
0.8442 Intermediate Similarity NPC195621
0.8442 Intermediate Similarity NPC312973
0.8442 Intermediate Similarity NPC54577
0.8442 Intermediate Similarity NPC88964
0.8442 Intermediate Similarity NPC267375
0.8442 Intermediate Similarity NPC474161
0.8438 Intermediate Similarity NPC90497
0.8431 Intermediate Similarity NPC278249
0.8431 Intermediate Similarity NPC107177
0.8431 Intermediate Similarity NPC185276
0.8431 Intermediate Similarity NPC85162
0.8431 Intermediate Similarity NPC81697
0.8431 Intermediate Similarity NPC18886
0.8431 Intermediate Similarity NPC223812
0.8431 Intermediate Similarity NPC125894
0.8431 Intermediate Similarity NPC5990
0.8431 Intermediate Similarity NPC11700
0.8431 Intermediate Similarity NPC77794
0.8428 Intermediate Similarity NPC54830
0.8428 Intermediate Similarity NPC32867
0.8428 Intermediate Similarity NPC474386
0.8428 Intermediate Similarity NPC56049
0.8428 Intermediate Similarity NPC192587
0.8425 Intermediate Similarity NPC279566
0.8424 Intermediate Similarity NPC76047
0.8421 Intermediate Similarity NPC258630
0.8421 Intermediate Similarity NPC17170
0.8421 Intermediate Similarity NPC110038
0.8421 Intermediate Similarity NPC156190
0.8421 Intermediate Similarity NPC166689
0.8421 Intermediate Similarity NPC96408
0.8421 Intermediate Similarity NPC248372
0.8421 Intermediate Similarity NPC279650
0.8418 Intermediate Similarity NPC112701
0.8418 Intermediate Similarity NPC326592

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC473770 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.8759 High Similarity NPD6651 Approved
0.8599 High Similarity NPD8443 Clinical (unspecified phase)
0.8476 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.8411 Intermediate Similarity NPD2800 Approved
0.8261 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.8228 Intermediate Similarity NPD4380 Phase 2
0.8187 Intermediate Similarity NPD7819 Suspended
0.8148 Intermediate Similarity NPD7075 Discontinued
0.8141 Intermediate Similarity NPD4378 Clinical (unspecified phase)
0.8141 Intermediate Similarity NPD7410 Clinical (unspecified phase)
0.811 Intermediate Similarity NPD6959 Discontinued
0.8072 Intermediate Similarity NPD7852 Clinical (unspecified phase)
0.8063 Intermediate Similarity NPD7411 Suspended
0.8039 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.8039 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.8036 Intermediate Similarity NPD7054 Approved
0.8012 Intermediate Similarity NPD6801 Discontinued
0.7988 Intermediate Similarity NPD7472 Approved
0.7988 Intermediate Similarity NPD7074 Phase 3
0.7987 Intermediate Similarity NPD1549 Phase 2
0.7963 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.7963 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.7953 Intermediate Similarity NPD7808 Phase 3
0.7895 Intermediate Similarity NPD7251 Discontinued
0.7866 Intermediate Similarity NPD7768 Phase 2
0.7857 Intermediate Similarity NPD2796 Approved
0.7836 Intermediate Similarity NPD6797 Phase 2
0.7792 Intermediate Similarity NPD1510 Phase 2
0.7751 Intermediate Similarity NPD6166 Phase 2
0.7751 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.7751 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.7688 Intermediate Similarity NPD2534 Approved
0.7688 Intermediate Similarity NPD2532 Approved
0.7688 Intermediate Similarity NPD2533 Approved
0.7683 Intermediate Similarity NPD1934 Approved
0.7661 Intermediate Similarity NPD3818 Discontinued
0.7658 Intermediate Similarity NPD3750 Approved
0.7643 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.7597 Intermediate Similarity NPD5123 Clinical (unspecified phase)
0.7597 Intermediate Similarity NPD5124 Phase 1
0.7586 Intermediate Similarity NPD6559 Discontinued
0.7561 Intermediate Similarity NPD6599 Discontinued
0.7547 Intermediate Similarity NPD6398 Clinical (unspecified phase)
0.7543 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.7532 Intermediate Similarity NPD1240 Approved
0.7516 Intermediate Similarity NPD6099 Approved
0.7516 Intermediate Similarity NPD6100 Approved
0.7515 Intermediate Similarity NPD5494 Approved
0.7485 Intermediate Similarity NPD5403 Approved
0.7443 Intermediate Similarity NPD4419 Clinical (unspecified phase)
0.744 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7438 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.7436 Intermediate Similarity NPD1607 Approved
0.7425 Intermediate Similarity NPD2801 Approved
0.7407 Intermediate Similarity NPD1511 Approved
0.7407 Intermediate Similarity NPD6799 Approved
0.7403 Intermediate Similarity NPD7879 Clinical (unspecified phase)
0.7401 Intermediate Similarity NPD8312 Approved
0.7401 Intermediate Similarity NPD8313 Approved
0.7399 Intermediate Similarity NPD7473 Discontinued
0.7396 Intermediate Similarity NPD3749 Approved
0.7394 Intermediate Similarity NPD7458 Discontinued
0.7381 Intermediate Similarity NPD3817 Phase 2
0.7375 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.7362 Intermediate Similarity NPD5401 Approved
0.7342 Intermediate Similarity NPD3748 Approved
0.733 Intermediate Similarity NPD7993 Clinical (unspecified phase)
0.7329 Intermediate Similarity NPD4628 Phase 3
0.7322 Intermediate Similarity NPD4363 Phase 3
0.7322 Intermediate Similarity NPD4360 Phase 2
0.7317 Intermediate Similarity NPD1512 Approved
0.7314 Intermediate Similarity NPD5844 Phase 1
0.729 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.729 Intermediate Similarity NPD4907 Clinical (unspecified phase)
0.7278 Intermediate Similarity NPD5402 Approved
0.7273 Intermediate Similarity NPD920 Approved
0.7267 Intermediate Similarity NPD1243 Approved
0.7256 Intermediate Similarity NPD7004 Clinical (unspecified phase)
0.7243 Intermediate Similarity NPD8090 Clinical (unspecified phase)
0.7235 Intermediate Similarity NPD3882 Suspended
0.7233 Intermediate Similarity NPD2799 Discontinued
0.7232 Intermediate Similarity NPD5953 Discontinued
0.7225 Intermediate Similarity NPD6232 Discontinued
0.7225 Intermediate Similarity NPD5710 Approved
0.7225 Intermediate Similarity NPD5711 Approved
0.7219 Intermediate Similarity NPD8455 Phase 2
0.7216 Intermediate Similarity NPD7286 Phase 2
0.7188 Intermediate Similarity NPD1551 Phase 2
0.7179 Intermediate Similarity NPD6410 Clinical (unspecified phase)
0.7173 Intermediate Similarity NPD7584 Approved
0.7161 Intermediate Similarity NPD4908 Phase 1
0.7143 Intermediate Similarity NPD2798 Approved
0.7134 Intermediate Similarity NPD643 Clinical (unspecified phase)
0.7104 Intermediate Similarity NPD8397 Clinical (unspecified phase)
0.7098 Intermediate Similarity NPD8151 Discontinued
0.7091 Intermediate Similarity NPD7390 Discontinued
0.7088 Intermediate Similarity NPD8434 Phase 2
0.7081 Intermediate Similarity NPD2935 Discontinued
0.707 Intermediate Similarity NPD2313 Discontinued
0.7062 Intermediate Similarity NPD3751 Discontinued
0.7052 Intermediate Similarity NPD5537 Clinical (unspecified phase)
0.7048 Intermediate Similarity NPD642 Clinical (unspecified phase)
0.7037 Intermediate Similarity NPD2344 Approved
0.7019 Intermediate Similarity NPD7033 Discontinued
0.7018 Intermediate Similarity NPD1465 Phase 2
0.7016 Intermediate Similarity NPD7697 Approved
0.7016 Intermediate Similarity NPD7696 Phase 3
0.7016 Intermediate Similarity NPD7698 Approved
0.7005 Intermediate Similarity NPD4362 Clinical (unspecified phase)
0.7005 Intermediate Similarity NPD4361 Phase 2
0.7 Intermediate Similarity NPD7615 Clinical (unspecified phase)
0.6995 Remote Similarity NPD8150 Discontinued
0.6982 Remote Similarity NPD5808 Clinical (unspecified phase)
0.6982 Remote Similarity NPD3226 Approved
0.6979 Remote Similarity NPD7871 Phase 2
0.6979 Remote Similarity NPD7870 Phase 2
0.6966 Remote Similarity NPD7228 Approved
0.6962 Remote Similarity NPD3268 Approved
0.6947 Remote Similarity NPD6782 Approved
0.6947 Remote Similarity NPD6778 Approved
0.6947 Remote Similarity NPD6780 Approved
0.6947 Remote Similarity NPD6777 Approved
0.6947 Remote Similarity NPD6776 Approved
0.6947 Remote Similarity NPD6779 Approved
0.6947 Remote Similarity NPD6781 Approved
0.6943 Remote Similarity NPD6832 Phase 2
0.6939 Remote Similarity NPD7782 Clinical (unspecified phase)
0.6939 Remote Similarity NPD7783 Phase 2
0.6933 Remote Similarity NPD2346 Discontinued
0.6932 Remote Similarity NPD3787 Discontinued
0.6928 Remote Similarity NPD1610 Phase 2
0.6927 Remote Similarity NPD7435 Discontinued
0.6914 Remote Similarity NPD1509 Clinical (unspecified phase)
0.6909 Remote Similarity NPD7003 Approved
0.6875 Remote Similarity NPD7199 Phase 2
0.6872 Remote Similarity NPD7701 Phase 2
0.6867 Remote Similarity NPD2309 Approved
0.686 Remote Similarity NPD37 Approved
0.6859 Remote Similarity NPD2797 Approved
0.6857 Remote Similarity NPD919 Approved
0.6855 Remote Similarity NPD1699 Clinical (unspecified phase)
0.6853 Remote Similarity NPD7801 Approved
0.6848 Remote Similarity NPD8055 Clinical (unspecified phase)
0.6842 Remote Similarity NPD7699 Phase 2
0.6842 Remote Similarity NPD7700 Phase 2
0.6839 Remote Similarity NPD4965 Approved
0.6839 Remote Similarity NPD4967 Phase 2
0.6839 Remote Similarity NPD4966 Approved
0.6821 Remote Similarity NPD5760 Phase 2
0.6821 Remote Similarity NPD5761 Phase 2
0.6818 Remote Similarity NPD1547 Clinical (unspecified phase)
0.6813 Remote Similarity NPD6104 Discontinued
0.6813 Remote Similarity NPD7685 Pre-registration
0.6805 Remote Similarity NPD6273 Approved
0.6802 Remote Similarity NPD7874 Approved
0.6802 Remote Similarity NPD7875 Clinical (unspecified phase)
0.6798 Remote Similarity NPD3926 Phase 2
0.6798 Remote Similarity NPD8366 Approved
0.6788 Remote Similarity NPD6823 Phase 2
0.6786 Remote Similarity NPD7585 Approved
0.6782 Remote Similarity NPD4288 Approved
0.6778 Remote Similarity NPD7893 Clinical (unspecified phase)
0.6772 Remote Similarity NPD6535 Approved
0.6772 Remote Similarity NPD6534 Approved
0.6771 Remote Similarity NPD7501 Clinical (unspecified phase)
0.6765 Remote Similarity NPD6980 Clinical (unspecified phase)
0.6761 Remote Similarity NPD6234 Discontinued
0.676 Remote Similarity NPD7784 Clinical (unspecified phase)
0.6752 Remote Similarity NPD1203 Approved
0.6748 Remote Similarity NPD7097 Phase 1
0.6747 Remote Similarity NPD6674 Discontinued
0.6742 Remote Similarity NPD7229 Phase 3
0.6735 Remote Similarity NPD7583 Approved
0.6731 Remote Similarity NPD4749 Approved
0.6727 Remote Similarity NPD6005 Phase 3
0.6727 Remote Similarity NPD6003 Clinical (unspecified phase)
0.6727 Remote Similarity NPD6002 Phase 3
0.6727 Remote Similarity NPD6006 Clinical (unspecified phase)
0.6727 Remote Similarity NPD6004 Phase 3
0.6718 Remote Similarity NPD8320 Phase 1
0.6718 Remote Similarity NPD8319 Approved
0.671 Remote Similarity NPD422 Phase 1
0.6709 Remote Similarity NPD6917 Clinical (unspecified phase)
0.6705 Remote Similarity NPD5890 Approved
0.6705 Remote Similarity NPD5889 Approved
0.6704 Remote Similarity NPD7184 Clinical (unspecified phase)
0.6688 Remote Similarity NPD8651 Approved
0.6685 Remote Similarity NPD8127 Discontinued
0.6685 Remote Similarity NPD1247 Approved
0.6667 Remote Similarity NPD9717 Approved
0.6667 Remote Similarity NPD8491 Approved
0.6667 Remote Similarity NPD1548 Phase 1
0.6667 Remote Similarity NPD3972 Approved
0.6667 Remote Similarity NPD2403 Approved
0.6667 Remote Similarity NPD6844 Discontinued
0.6649 Remote Similarity NPD4287 Approved
0.6647 Remote Similarity NPD2654 Approved
0.6646 Remote Similarity NPD3267 Approved
0.6646 Remote Similarity NPD3266 Approved
0.6635 Remote Similarity NPD8469 Approved

Structure

External Identifiers

PubChem CID   44587065
ChEMBL   CHEMBL451375
ZINC  

Physicochemical Properties

Molecular Weight:  694.41
ALogP:  0.5699
MLogP:  4.98
XLogP:  6.599
# Rotatable Bonds:  24
Polar Surface Area:  147.43
# H-Bond Aceptor:  6
# H-Bond Donor:  3
# Rings:  5
# Heavy Atoms:  50

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs