Natural Product: NPC95652

Natural Product ID:  NPC95652
Common Name:   9,9'-Bis-(3,5-Dihydroxy-Phenoxy)-[2,2']Bi[Dibenzo[1,4]Dioxinyl]-1,3,6,8,1',3',6',8'-Octaol
IUPAC Name:   9-(3,5-dihydroxyphenoxy)-2-[9-(3,5-dihydroxyphenoxy)-1,3,6,8-tetrahydroxydibenzo-p-dioxin-2-yl]dibenzo-p-dioxin-1,3,6,8-tetrol
Synonyms:  
Molecular Formula:   C36H22O18
Standard InCHIKey:  FHYNTHBAMAEFJB-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C36H22O18/c37-11-1-12(38)4-15(3-11)49-29-19(43)7-21(45)31-35(29)53-33-23(51-31)9-17(41)25(27(33)47)26-18(42)10-24-34(28(26)48)54-36-30(20(44)8-22(46)32(36)52-24)50-16-5-13(39)2-14(40)6-16/h1-10,37-48H
Canonical SMILES:  Oc1cc(O)cc(c1)Oc1c(O)cc(c2c1Oc1c(O2)cc(c(c1O)c1c(O)cc2c(c1O)Oc1c(O2)c(O)cc(c1Oc1cc(O)cc(c1)O)O)O)O
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
NPO23624 Thalluslaminariae NA NA NA TCMSP*
NPO20824 Ecklonia kurome Species Lessoniaceae Eukaryota HerDing*
NPO20824 Ecklonia kurome Species Lessoniaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT26 Individual Protein Reverse transcriptase Human immunodeficiency virus 1 EC50 = 510 nM 18693022
NPT202 Individual Protein Protease Human immunodeficiency virus 1 IC50 = 81500 nM 18693022

  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 NPC95652 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 NPC150714
0.942 High Similarity NPC48956
0.9306 High Similarity NPC281549
0.9241 High Similarity NPC321657
0.9241 High Similarity NPC318373
0.9241 High Similarity NPC476969
0.9161 High Similarity NPC171932
0.9161 High Similarity NPC28440
0.9149 High Similarity NPC20520
0.9149 High Similarity NPC61783
0.9065 High Similarity NPC256307
0.9065 High Similarity NPC66840
0.9054 High Similarity NPC226809
0.9054 High Similarity NPC279406
0.9034 High Similarity NPC96576
0.9014 High Similarity NPC262189
0.8993 High Similarity NPC224161
0.898 High Similarity NPC211561
0.8973 High Similarity NPC236202
0.8973 High Similarity NPC82917
0.8973 High Similarity NPC70409
0.8973 High Similarity NPC294558
0.8973 High Similarity NPC108811
0.8973 High Similarity NPC202742
0.8973 High Similarity NPC204770
0.8973 High Similarity NPC263940
0.8973 High Similarity NPC58190
0.8973 High Similarity NPC18185
0.8973 High Similarity NPC262911
0.8973 High Similarity NPC170103
0.8933 High Similarity NPC46335
0.8921 High Similarity NPC131128
0.8921 High Similarity NPC474134
0.8919 High Similarity NPC477612
0.8889 High Similarity NPC1253
0.8889 High Similarity NPC100936
0.8882 High Similarity NPC36077
0.8881 High Similarity NPC22317
0.8844 High Similarity NPC262297
0.8824 High Similarity NPC36354
0.8819 High Similarity NPC178054
0.8811 High Similarity NPC127218
0.8811 High Similarity NPC55947
0.8811 High Similarity NPC25966
0.8811 High Similarity NPC245207
0.8811 High Similarity NPC319647
0.8786 High Similarity NPC127624
0.8784 High Similarity NPC20757
0.8784 High Similarity NPC227516
0.8776 High Similarity NPC126291
0.8758 High Similarity NPC73517
0.8758 High Similarity NPC4809
0.8758 High Similarity NPC147743
0.875 High Similarity NPC259519
0.875 High Similarity NPC472090
0.875 High Similarity NPC472092
0.875 High Similarity NPC472091
0.8741 High Similarity NPC25111
0.8741 High Similarity NPC201145
0.8741 High Similarity NPC272157
0.8741 High Similarity NPC474282
0.8741 High Similarity NPC107551
0.8741 High Similarity NPC474390
0.8741 High Similarity NPC6262
0.8741 High Similarity NPC103976
0.8741 High Similarity NPC211549
0.8741 High Similarity NPC326797
0.8741 High Similarity NPC102904
0.8741 High Similarity NPC176051
0.8741 High Similarity NPC276490
0.8741 High Similarity NPC90615
0.8741 High Similarity NPC73535
0.8733 High Similarity NPC321972
0.8733 High Similarity NPC329343
0.8733 High Similarity NPC324517
0.8716 High Similarity NPC170239
0.8716 High Similarity NPC97937
0.8716 High Similarity NPC275125
0.8705 High Similarity NPC210655
0.8701 High Similarity NPC106601
0.8701 High Similarity NPC471404
0.8701 High Similarity NPC86630
0.8701 High Similarity NPC159526
0.8701 High Similarity NPC151474
0.8701 High Similarity NPC205613
0.8701 High Similarity NPC212614
0.8696 High Similarity NPC5447
0.8696 High Similarity NPC250432
0.869 High Similarity NPC247291
0.869 High Similarity NPC471389
0.8684 High Similarity NPC157333
0.8681 High Similarity NPC22517
0.8675 High Similarity NPC226108
0.8675 High Similarity NPC44192
0.8675 High Similarity NPC272552
0.8675 High Similarity NPC469944
0.8675 High Similarity NPC46283
0.8675 High Similarity NPC322899
0.8675 High Similarity NPC134911
0.8671 High Similarity NPC173660
0.8671 High Similarity NPC265433
0.8671 High Similarity NPC476639
0.8671 High Similarity NPC162659
0.8671 High Similarity NPC114155
0.8671 High Similarity NPC300846
0.8671 High Similarity NPC248727
0.8671 High Similarity NPC270456
0.8652 High Similarity NPC86655
0.8652 High Similarity NPC202762
0.8643 High Similarity NPC214860
0.8639 High Similarity NPC304894
0.8639 High Similarity NPC15659
0.8633 High Similarity NPC226331
0.8633 High Similarity NPC46274
0.863 High Similarity NPC472087
0.863 High Similarity NPC107161
0.863 High Similarity NPC472088
0.8627 High Similarity NPC125709
0.8627 High Similarity NPC292385
0.8623 High Similarity NPC110677
0.8621 High Similarity NPC73505
0.8621 High Similarity NPC295719
0.8621 High Similarity NPC34431
0.8621 High Similarity NPC165026
0.8618 High Similarity NPC78809
0.8618 High Similarity NPC306267
0.8618 High Similarity NPC20050
0.8601 High Similarity NPC234333
0.8601 High Similarity NPC47398
0.8601 High Similarity NPC121812
0.8601 High Similarity NPC111655
0.8601 High Similarity NPC283009
0.8601 High Similarity NPC470356
0.8601 High Similarity NPC94750
0.8601 High Similarity NPC195022
0.8601 High Similarity NPC260898
0.8601 High Similarity NPC112939
0.8601 High Similarity NPC112246
0.8601 High Similarity NPC474206
0.8601 High Similarity NPC261873
0.86 High Similarity NPC470098
0.86 High Similarity NPC470826
0.86 High Similarity NPC473266
0.86 High Similarity NPC113790
0.8591 High Similarity NPC101376
0.8581 High Similarity NPC125617
0.8581 High Similarity NPC185231
0.8571 High Similarity NPC45824
0.8571 High Similarity NPC163508
0.8571 High Similarity NPC173203
0.8571 High Similarity NPC102044
0.8571 High Similarity NPC47633
0.8571 High Similarity NPC85264
0.8562 High Similarity NPC100482
0.8562 High Similarity NPC472089
0.8562 High Similarity NPC311530
0.8562 High Similarity NPC277331
0.8553 High Similarity NPC476391
0.8552 High Similarity NPC471388
0.8552 High Similarity NPC29868
0.8552 High Similarity NPC212942
0.8552 High Similarity NPC260741
0.8552 High Similarity NPC70682
0.8552 High Similarity NPC79622
0.8542 High Similarity NPC472336
0.8542 High Similarity NPC227503
0.8542 High Similarity NPC302701
0.8542 High Similarity NPC472334
0.8542 High Similarity NPC16435
0.8542 High Similarity NPC269091
0.8542 High Similarity NPC306441
0.8542 High Similarity NPC474639
0.8542 High Similarity NPC230734
0.8533 High Similarity NPC175976
0.8533 High Similarity NPC329836
0.8531 High Similarity NPC106215
0.8531 High Similarity NPC317380
0.8531 High Similarity NPC103967
0.8523 High Similarity NPC112251
0.8521 High Similarity NPC6451
0.8514 High Similarity NPC93323
0.8514 High Similarity NPC63879
0.8514 High Similarity NPC50250
0.8514 High Similarity NPC473108
0.8514 High Similarity NPC280092
0.8514 High Similarity NPC12641
0.8514 High Similarity NPC45257
0.8514 High Similarity NPC475492
0.8511 High Similarity NPC311680
0.8511 High Similarity NPC51840
0.8511 High Similarity NPC234488
0.8511 High Similarity NPC299221
0.8506 High Similarity NPC202104
0.8503 High Similarity NPC475891
0.8503 High Similarity NPC2613
0.8503 High Similarity NPC183709
0.8503 High Similarity NPC204347
0.8503 High Similarity NPC175838
0.8503 High Similarity NPC59841
0.8493 Intermediate Similarity NPC160283

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC95652 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
0.8696 High Similarity NPD1530 Clinical (unspecified phase)
0.8633 High Similarity NPD1529 Clinical (unspecified phase)
0.8392 Intermediate Similarity NPD1613 Approved
0.8392 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.8112 Intermediate Similarity NPD4908 Phase 1
0.8056 Intermediate Similarity NPD3027 Phase 3
0.8 Intermediate Similarity NPD4907 Clinical (unspecified phase)
0.7952 Intermediate Similarity NPD7993 Clinical (unspecified phase)
0.7875 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7866 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.7866 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.7866 Intermediate Similarity NPD6166 Phase 2
0.775 Intermediate Similarity NPD1465 Phase 2
0.7746 Intermediate Similarity NPD1610 Phase 2
0.7687 Intermediate Similarity NPD4625 Phase 3
0.7671 Intermediate Similarity NPD2861 Phase 2
0.7661 Intermediate Similarity NPD8053 Approved
0.7661 Intermediate Similarity NPD8054 Approved
0.7658 Intermediate Similarity NPD1653 Approved
0.764 Intermediate Similarity NPD2801 Approved
0.7639 Intermediate Similarity NPD4749 Approved
0.7578 Intermediate Similarity NPD1934 Approved
0.7531 Intermediate Similarity NPD8455 Phase 2
0.7515 Intermediate Similarity NPD5844 Phase 1
0.7471 Intermediate Similarity NPD7472 Approved
0.7471 Intermediate Similarity NPD7074 Phase 3
0.747 Intermediate Similarity NPD6959 Discontinued
0.7465 Intermediate Similarity NPD1548 Phase 1
0.7456 Intermediate Similarity NPD7228 Approved
0.7432 Intermediate Similarity NPD3018 Phase 2
0.7423 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.7412 Intermediate Similarity NPD7054 Approved
0.7405 Intermediate Similarity NPD1511 Approved
0.7349 Intermediate Similarity NPD6234 Discontinued
0.7341 Intermediate Similarity NPD7549 Discontinued
0.7341 Intermediate Similarity NPD7808 Phase 3
0.7326 Intermediate Similarity NPD6797 Phase 2
0.7312 Intermediate Similarity NPD1512 Approved
0.7285 Intermediate Similarity NPD6410 Clinical (unspecified phase)
0.7283 Intermediate Similarity NPD7251 Discontinued
0.7279 Intermediate Similarity NPD2983 Phase 2
0.7279 Intermediate Similarity NPD2982 Phase 2
0.7262 Intermediate Similarity NPD7199 Phase 2
0.7261 Intermediate Similarity NPD6674 Discontinued
0.7254 Intermediate Similarity NPD6671 Approved
0.7251 Intermediate Similarity NPD8251 Approved
0.7251 Intermediate Similarity NPD8099 Discontinued
0.7251 Intermediate Similarity NPD8252 Approved
0.725 Intermediate Similarity NPD7447 Phase 1
0.7241 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.7219 Intermediate Similarity NPD6232 Discontinued
0.7211 Intermediate Similarity NPD2981 Phase 2
0.7209 Intermediate Similarity NPD8156 Discontinued
0.7202 Intermediate Similarity NPD5494 Approved
0.7191 Intermediate Similarity NPD8397 Clinical (unspecified phase)
0.7188 Intermediate Similarity NPD7213 Phase 3
0.7188 Intermediate Similarity NPD7212 Phase 2
0.7176 Intermediate Similarity NPD7184 Clinical (unspecified phase)
0.7152 Intermediate Similarity NPD37 Approved
0.7151 Intermediate Similarity NPD3818 Discontinued
0.7135 Intermediate Similarity NPD7852 Clinical (unspecified phase)
0.7126 Intermediate Similarity NPD4965 Approved
0.7126 Intermediate Similarity NPD3882 Suspended
0.7126 Intermediate Similarity NPD4967 Phase 2
0.7126 Intermediate Similarity NPD4966 Approved
0.7126 Intermediate Similarity NPD7768 Phase 2
0.7118 Intermediate Similarity NPD3787 Discontinued
0.7113 Intermediate Similarity NPD5283 Phase 1
0.7099 Intermediate Similarity NPD1940 Clinical (unspecified phase)
0.7093 Intermediate Similarity NPD7473 Discontinued
0.7092 Intermediate Similarity NPD228 Approved
0.7086 Intermediate Similarity NPD7240 Approved
0.7078 Intermediate Similarity NPD1558 Phase 1
0.707 Intermediate Similarity NPD6100 Approved
0.707 Intermediate Similarity NPD6099 Approved
0.7066 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.7066 Intermediate Similarity NPD3817 Phase 2
0.7044 Intermediate Similarity NPD5698 Clinical (unspecified phase)
0.703 Intermediate Similarity NPD4380 Phase 2
0.7025 Intermediate Similarity NPD7266 Discontinued
0.7006 Intermediate Similarity NPD8312 Approved
0.7006 Intermediate Similarity NPD8313 Approved
0.7 Intermediate Similarity NPD3750 Approved
0.6982 Remote Similarity NPD4381 Clinical (unspecified phase)
0.6968 Remote Similarity NPD3619 Clinical (unspecified phase)
0.6968 Remote Similarity NPD3620 Phase 2
0.6968 Remote Similarity NPD4060 Phase 1
0.695 Remote Similarity NPD3022 Approved
0.695 Remote Similarity NPD3021 Approved
0.6949 Remote Similarity NPD8453 Clinical (unspecified phase)
0.6944 Remote Similarity NPD7906 Approved
0.6933 Remote Similarity NPD7410 Clinical (unspecified phase)
0.6933 Remote Similarity NPD4160 Clinical (unspecified phase)
0.6933 Remote Similarity NPD4379 Clinical (unspecified phase)
0.6933 Remote Similarity NPD7004 Clinical (unspecified phase)
0.6918 Remote Similarity NPD2029 Clinical (unspecified phase)
0.6918 Remote Similarity NPD3540 Phase 1
0.6914 Remote Similarity NPD7804 Clinical (unspecified phase)
0.6913 Remote Similarity NPD1091 Approved
0.6913 Remote Similarity NPD422 Phase 1
0.6899 Remote Similarity NPD6029 Clinical (unspecified phase)
0.6899 Remote Similarity NPD6028 Clinical (unspecified phase)
0.6894 Remote Similarity NPD6398 Clinical (unspecified phase)
0.6887 Remote Similarity NPD6696 Suspended
0.6887 Remote Similarity NPD8651 Approved
0.6883 Remote Similarity NPD7095 Approved
0.6882 Remote Similarity NPD3749 Approved
0.6871 Remote Similarity NPD7390 Discontinued
0.6864 Remote Similarity NPD5402 Approved
0.6857 Remote Similarity NPD3751 Discontinued
0.6855 Remote Similarity NPD3539 Phase 1
0.6852 Remote Similarity NPD5307 Clinical (unspecified phase)
0.6839 Remote Similarity NPD6859 Clinical (unspecified phase)
0.6833 Remote Similarity NPD8055 Clinical (unspecified phase)
0.6829 Remote Similarity NPD4378 Clinical (unspecified phase)
0.6826 Remote Similarity NPD4675 Approved
0.6826 Remote Similarity NPD4678 Approved
0.6813 Remote Similarity NPD1552 Clinical (unspecified phase)
0.6813 Remote Similarity NPD1550 Clinical (unspecified phase)
0.6806 Remote Similarity NPD7843 Approved
0.6805 Remote Similarity NPD7819 Suspended
0.68 Remote Similarity NPD3705 Approved
0.6798 Remote Similarity NPD6559 Discontinued
0.6797 Remote Similarity NPD6917 Clinical (unspecified phase)
0.6797 Remote Similarity NPD6584 Phase 3
0.6796 Remote Similarity NPD4663 Approved
0.6795 Remote Similarity NPD6233 Phase 2
0.679 Remote Similarity NPD7466 Approved
0.6786 Remote Similarity NPD7411 Suspended
0.6784 Remote Similarity NPD7075 Discontinued
0.6784 Remote Similarity NPD7975 Clinical (unspecified phase)
0.6781 Remote Similarity NPD7157 Approved
0.6779 Remote Similarity NPD5846 Approved
0.6779 Remote Similarity NPD6516 Phase 2
0.677 Remote Similarity NPD1549 Phase 2
0.6768 Remote Similarity NPD6143 Clinical (unspecified phase)
0.6766 Remote Similarity NPD6055 Clinical (unspecified phase)
0.6766 Remote Similarity NPD4005 Discontinued
0.6765 Remote Similarity NPD6374 Clinical (unspecified phase)
0.6748 Remote Similarity NPD6190 Approved
0.6747 Remote Similarity NPD6980 Clinical (unspecified phase)
0.6738 Remote Similarity NPD968 Approved
0.6737 Remote Similarity NPD7680 Approved
0.6731 Remote Similarity NPD6798 Discontinued
0.673 Remote Similarity NPD4536 Approved
0.673 Remote Similarity NPD4537 Clinical (unspecified phase)
0.673 Remote Similarity NPD4538 Approved
0.673 Remote Similarity NPD7097 Phase 1
0.6728 Remote Similarity NPD1652 Phase 2
0.6722 Remote Similarity NPD4578 Approved
0.6722 Remote Similarity NPD4577 Approved
0.6713 Remote Similarity NPD4750 Phase 3
0.6711 Remote Similarity NPD3600 Clinical (unspecified phase)
0.6709 Remote Similarity NPD5123 Clinical (unspecified phase)
0.6709 Remote Similarity NPD5124 Phase 1
0.6702 Remote Similarity NPD7237 Clinical (unspecified phase)
0.6687 Remote Similarity NPD3892 Phase 2
0.6687 Remote Similarity NPD5960 Phase 3
0.6687 Remote Similarity NPD5588 Approved
0.6687 Remote Similarity NPD3748 Approved
0.6686 Remote Similarity NPD4055 Discovery
0.6686 Remote Similarity NPD3926 Phase 2
0.6667 Remote Similarity NPD8127 Discontinued
0.6649 Remote Similarity NPD8151 Discontinued
0.6646 Remote Similarity NPD5837 Clinical (unspecified phase)
0.6644 Remote Similarity NPD1398 Phase 1
0.6643 Remote Similarity NPD2684 Approved
0.663 Remote Similarity NPD7312 Approved
0.663 Remote Similarity NPD7311 Approved
0.663 Remote Similarity NPD7313 Approved
0.663 Remote Similarity NPD7310 Approved
0.6629 Remote Similarity NPD7229 Phase 3
0.6628 Remote Similarity NPD6788 Approved
0.6627 Remote Similarity NPD7422 Clinical (unspecified phase)
0.6627 Remote Similarity NPD1754 Clinical (unspecified phase)
0.6626 Remote Similarity NPD5177 Phase 3
0.6622 Remote Similarity NPD7340 Approved
0.6619 Remote Similarity NPD1242 Phase 1
0.6608 Remote Similarity NPD7096 Clinical (unspecified phase)
0.6606 Remote Similarity NPD7124 Phase 2
0.6601 Remote Similarity NPD6583 Phase 3
0.6601 Remote Similarity NPD6582 Phase 2
0.6593 Remote Similarity NPD7309 Approved
0.6585 Remote Similarity NPD8166 Discontinued
0.6584 Remote Similarity NPD1510 Phase 2
0.6579 Remote Similarity NPD1611 Approved
0.6575 Remote Similarity NPD5535 Approved
0.6571 Remote Similarity NPD846 Approved
0.6571 Remote Similarity NPD940 Approved
0.6568 Remote Similarity NPD8158 Clinical (unspecified phase)
0.6566 Remote Similarity NPD4357 Discontinued
0.6564 Remote Similarity NPD7037 Approved
0.6559 Remote Similarity NPD7879 Clinical (unspecified phase)
0.6558 Remote Similarity NPD3225 Approved
0.6554 Remote Similarity NPD2489 Approved
0.6554 Remote Similarity NPD27 Approved
0.6548 Remote Similarity NPD2122 Discontinued
0.6548 Remote Similarity NPD5403 Approved
0.6545 Remote Similarity NPD2677 Approved
0.6545 Remote Similarity NPD2219 Phase 1

Structure

External Identifiers

PubChem CID   3008867
ChEMBL   CHEMBL443626
ZINC  

Physicochemical Properties

Molecular Weight:  742.08
ALogP:  -6.4482
MLogP:  3.44
XLogP:  -1.06
# Rotatable Bonds:  17
Polar Surface Area:  298.14
# H-Bond Aceptor:  0
# H-Bond Donor:  12
# Rings:  8
# Heavy Atoms:  54

Download Data

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