Natural Product: NPC234511

Natural Product ID:  NPC234511
Common Name:   (+)-(1R,5R,6R,7R,10R)-Cadinan-4(11)-Ene-1,5,12-Triol
IUPAC Name:   (1R,4aR,5R,8R,8aR)-8-(2-hydroxypropan-2-yl)-5-methyl-2-methylidene-1,3,4,5,6,7,8,8a-octahydronaphthalene-1,4a-diol
Synonyms:  
Molecular Formula:   C15H26O3
Standard InCHIKey:  QKNTUHOWMWQXOD-XLFUENPSSA-N
Standard InCHI:  InChI=1S/C15H26O3/c1-9-7-8-15(18)10(2)5-6-11(14(3,4)17)12(15)13(9)16/h10-13,16-18H,1,5-8H2,2-4H3/t10-,11-,12-,13+,15-/m1/s1
Canonical SMILES:  C=C1CC[C@@]2([C@@H]([C@H]1O)[C@@H](CC[C@H]2C)C(O)(C)C)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
NPO29315 Dictyopteris divaricata Species Dictyotaceae Eukaryota PMID[15497933]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT81 Cell Line A549 Homo sapiens IC50 > 10 ug/ml 24275249
NPT180 Cell Line HCT-8 Homo sapiens IC50 > 10 ug/ml 18183025
NPT83 Cell Line MCF7 Homo sapiens IC50 > 10 ug/ml 18955522
NPT181 Cell Line Bel-7402 Homo sapiens IC50 > 10 ug/ml 18474575
NPT547 Cell Line BGC-823 Homo sapiens IC50 > 10 ug/ml 17850057

  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 NPC234511 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
0.9844 High Similarity NPC266578
0.9545 High Similarity NPC283316
0.8955 High Similarity NPC245795
0.8806 High Similarity NPC269077
0.8806 High Similarity NPC253303
0.8788 High Similarity NPC258595
0.8676 High Similarity NPC276616
0.8636 High Similarity NPC101128
0.8611 High Similarity NPC63958
0.8529 High Similarity NPC185874
0.8529 High Similarity NPC139207
0.8507 High Similarity NPC172613
0.8507 High Similarity NPC11555
0.8507 High Similarity NPC60837
0.8507 High Similarity NPC282619
0.8507 High Similarity NPC2728
0.8507 High Similarity NPC208198
0.8451 Intermediate Similarity NPC95165
0.8358 Intermediate Similarity NPC68656
0.831 Intermediate Similarity NPC23954
0.8219 Intermediate Similarity NPC32832
0.8194 Intermediate Similarity NPC220939
0.8194 Intermediate Similarity NPC265485
0.8143 Intermediate Similarity NPC244790
0.8133 Intermediate Similarity NPC475
0.8133 Intermediate Similarity NPC31828
0.8133 Intermediate Similarity NPC52755
0.8133 Intermediate Similarity NPC472502
0.8116 Intermediate Similarity NPC475897
0.8088 Intermediate Similarity NPC144650
0.8052 Intermediate Similarity NPC249423
0.8028 Intermediate Similarity NPC9942
0.8026 Intermediate Similarity NPC24504
0.8026 Intermediate Similarity NPC476316
0.7975 Intermediate Similarity NPC256567
0.7922 Intermediate Similarity NPC47149
0.7922 Intermediate Similarity NPC475679
0.7895 Intermediate Similarity NPC472501
0.7895 Intermediate Similarity NPC472500
0.7895 Intermediate Similarity NPC472499
0.7895 Intermediate Similarity NPC301707
0.7879 Intermediate Similarity NPC189290
0.7879 Intermediate Similarity NPC474769
0.7857 Intermediate Similarity NPC473929
0.7857 Intermediate Similarity NPC476406
0.7848 Intermediate Similarity NPC232023
0.7848 Intermediate Similarity NPC211135
0.7848 Intermediate Similarity NPC216420
0.7848 Intermediate Similarity NPC470929
0.7848 Intermediate Similarity NPC85095
0.7838 Intermediate Similarity NPC306727
0.7838 Intermediate Similarity NPC476366
0.7838 Intermediate Similarity NPC201048
0.7838 Intermediate Similarity NPC472503
0.7838 Intermediate Similarity NPC308440
0.7826 Intermediate Similarity NPC94897
0.7821 Intermediate Similarity NPC476646
0.7808 Intermediate Similarity NPC167706
0.7808 Intermediate Similarity NPC164022
0.7792 Intermediate Similarity NPC80297
0.7792 Intermediate Similarity NPC116119
0.7792 Intermediate Similarity NPC472742
0.7792 Intermediate Similarity NPC5604
0.7792 Intermediate Similarity NPC475727
0.7778 Intermediate Similarity NPC299068
0.7763 Intermediate Similarity NPC260301
0.7763 Intermediate Similarity NPC130136
0.7763 Intermediate Similarity NPC470758
0.7763 Intermediate Similarity NPC31037
0.7763 Intermediate Similarity NPC138502
0.7763 Intermediate Similarity NPC307336
0.7763 Intermediate Similarity NPC470711
0.775 Intermediate Similarity NPC86238
0.7746 Intermediate Similarity NPC101307
0.7746 Intermediate Similarity NPC88454
0.7746 Intermediate Similarity NPC117607
0.7733 Intermediate Similarity NPC144075
0.7733 Intermediate Similarity NPC185536
0.7733 Intermediate Similarity NPC133580
0.7733 Intermediate Similarity NPC3403
0.7714 Intermediate Similarity NPC300442
0.7711 Intermediate Similarity NPC470361
0.7692 Intermediate Similarity NPC67508
0.7692 Intermediate Similarity NPC84824
0.7692 Intermediate Similarity NPC471266
0.7692 Intermediate Similarity NPC96362
0.7692 Intermediate Similarity NPC95124
0.7671 Intermediate Similarity NPC92801
0.7662 Intermediate Similarity NPC477817
0.7662 Intermediate Similarity NPC477819
0.7662 Intermediate Similarity NPC472342
0.7654 Intermediate Similarity NPC470360
0.7654 Intermediate Similarity NPC164424
0.7632 Intermediate Similarity NPC38141
0.7632 Intermediate Similarity NPC470749
0.7632 Intermediate Similarity NPC253190
0.7632 Intermediate Similarity NPC265588
0.7625 Intermediate Similarity NPC477978
0.7619 Intermediate Similarity NPC3345
0.7619 Intermediate Similarity NPC291484
0.7619 Intermediate Similarity NPC80561
0.7619 Intermediate Similarity NPC329596
0.7619 Intermediate Similarity NPC204188
0.7619 Intermediate Similarity NPC11216
0.7606 Intermediate Similarity NPC202017
0.76 Intermediate Similarity NPC476736
0.7595 Intermediate Similarity NPC157655
0.7595 Intermediate Similarity NPC242350
0.7595 Intermediate Similarity NPC471270
0.7576 Intermediate Similarity NPC264779
0.7576 Intermediate Similarity NPC24443
0.7571 Intermediate Similarity NPC219940
0.7568 Intermediate Similarity NPC471272
0.7568 Intermediate Similarity NPC242992
0.7561 Intermediate Similarity NPC121981
0.7561 Intermediate Similarity NPC201273
0.7561 Intermediate Similarity NPC6391
0.7534 Intermediate Similarity NPC210323
0.7532 Intermediate Similarity NPC248830
0.7532 Intermediate Similarity NPC91594
0.7532 Intermediate Similarity NPC331618
0.7532 Intermediate Similarity NPC202540
0.7532 Intermediate Similarity NPC169994
0.7532 Intermediate Similarity NPC212241
0.7532 Intermediate Similarity NPC471798
0.7532 Intermediate Similarity NPC119355
0.7532 Intermediate Similarity NPC257191
0.7531 Intermediate Similarity NPC83702
0.7529 Intermediate Similarity NPC97404
0.7529 Intermediate Similarity NPC41554
0.75 Intermediate Similarity NPC194642
0.75 Intermediate Similarity NPC476650
0.75 Intermediate Similarity NPC259875
0.75 Intermediate Similarity NPC187785
0.75 Intermediate Similarity NPC101886
0.75 Intermediate Similarity NPC155521
0.75 Intermediate Similarity NPC128066
0.747 Intermediate Similarity NPC44538
0.7468 Intermediate Similarity NPC71535
0.7468 Intermediate Similarity NPC236707
0.7468 Intermediate Similarity NPC78545
0.7468 Intermediate Similarity NPC324772
0.7467 Intermediate Similarity NPC211009
0.7467 Intermediate Similarity NPC472506
0.7465 Intermediate Similarity NPC471200
0.7465 Intermediate Similarity NPC86856
0.7442 Intermediate Similarity NPC119379
0.7432 Intermediate Similarity NPC45296
0.7432 Intermediate Similarity NPC34834
0.7412 Intermediate Similarity NPC53890
0.7412 Intermediate Similarity NPC191323
0.7412 Intermediate Similarity NPC219937
0.7412 Intermediate Similarity NPC194485
0.7412 Intermediate Similarity NPC123252
0.7407 Intermediate Similarity NPC185605
0.7407 Intermediate Similarity NPC243347
0.7407 Intermediate Similarity NPC113978
0.7403 Intermediate Similarity NPC14112
0.7403 Intermediate Similarity NPC91573
0.7403 Intermediate Similarity NPC329626
0.7403 Intermediate Similarity NPC78067
0.7403 Intermediate Similarity NPC278091
0.7403 Intermediate Similarity NPC86305
0.7403 Intermediate Similarity NPC93662
0.7397 Intermediate Similarity NPC2648
0.7397 Intermediate Similarity NPC96484
0.7397 Intermediate Similarity NPC471238
0.7381 Intermediate Similarity NPC4574
0.7381 Intermediate Similarity NPC160304
0.7381 Intermediate Similarity NPC133588
0.7381 Intermediate Similarity NPC212596
0.7381 Intermediate Similarity NPC473436
0.7375 Intermediate Similarity NPC320525
0.7375 Intermediate Similarity NPC470383
0.7368 Intermediate Similarity NPC91858
0.7353 Intermediate Similarity NPC47663
0.7349 Intermediate Similarity NPC475684
0.7349 Intermediate Similarity NPC261266
0.7349 Intermediate Similarity NPC255143
0.7349 Intermediate Similarity NPC6605
0.7342 Intermediate Similarity NPC476367
0.7342 Intermediate Similarity NPC472463
0.7342 Intermediate Similarity NPC80530
0.7342 Intermediate Similarity NPC72755
0.7342 Intermediate Similarity NPC273410
0.7333 Intermediate Similarity NPC164045
0.7333 Intermediate Similarity NPC301226
0.7333 Intermediate Similarity NPC477792
0.7333 Intermediate Similarity NPC111234
0.7324 Intermediate Similarity NPC323424
0.7324 Intermediate Similarity NPC96793
0.7317 Intermediate Similarity NPC255882
0.7297 Intermediate Similarity NPC474248
0.7294 Intermediate Similarity NPC291875
0.7286 Intermediate Similarity NPC321867
0.7286 Intermediate Similarity NPC282694
0.7286 Intermediate Similarity NPC41160
0.7286 Intermediate Similarity NPC194208
0.7286 Intermediate Similarity NPC68679
0.7286 Intermediate Similarity NPC207007

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC234511 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
0.7468 Intermediate Similarity NPD6931 Approved
0.7468 Intermediate Similarity NPD6930 Phase 2
0.7342 Intermediate Similarity NPD6929 Approved
0.7317 Intermediate Similarity NPD7338 Clinical (unspecified phase)
0.7286 Intermediate Similarity NPD368 Approved
0.725 Intermediate Similarity NPD7525 Registered
0.7195 Intermediate Similarity NPD6695 Phase 3
0.7125 Intermediate Similarity NPD7645 Phase 2
0.7089 Intermediate Similarity NPD5776 Phase 2
0.7089 Intermediate Similarity NPD6925 Approved
0.7083 Intermediate Similarity NPD371 Approved
0.7037 Intermediate Similarity NPD7514 Phase 3
0.7037 Intermediate Similarity NPD7332 Phase 2
0.7024 Intermediate Similarity NPD6893 Approved
0.7 Intermediate Similarity NPD7145 Approved
0.6951 Remote Similarity NPD6898 Phase 1
0.6875 Remote Similarity NPD6932 Approved
0.686 Remote Similarity NPD7750 Discontinued
0.686 Remote Similarity NPD4751 Clinical (unspecified phase)
0.686 Remote Similarity NPD7524 Approved
0.675 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6747 Remote Similarity NPD6902 Approved
0.6719 Remote Similarity NPD385 Approved
0.6719 Remote Similarity NPD384 Approved
0.6709 Remote Similarity NPD6924 Approved
0.6709 Remote Similarity NPD6926 Approved
0.6707 Remote Similarity NPD6683 Phase 2
0.6627 Remote Similarity NPD7509 Discontinued
0.6625 Remote Similarity NPD6942 Approved
0.6625 Remote Similarity NPD7339 Approved
0.6556 Remote Similarity NPD7087 Discontinued
0.6543 Remote Similarity NPD6933 Approved
0.6437 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6429 Remote Similarity NPD342 Phase 1
0.642 Remote Similarity NPD8264 Approved
0.641 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6386 Remote Similarity NPD7322 Clinical (unspecified phase)
0.6364 Remote Similarity NPD3618 Phase 1
0.6308 Remote Similarity NPD388 Approved
0.6308 Remote Similarity NPD386 Approved
0.6304 Remote Similarity NPD4202 Approved
0.6289 Remote Similarity NPD5211 Phase 2
0.6279 Remote Similarity NPD3667 Approved
0.625 Remote Similarity NPD4243 Approved
0.625 Remote Similarity NPD7639 Approved
0.625 Remote Similarity NPD7640 Approved
0.6235 Remote Similarity NPD4748 Discontinued
0.6211 Remote Similarity NPD4755 Approved
0.6207 Remote Similarity NPD4788 Approved
0.6203 Remote Similarity NPD6922 Approved
0.6203 Remote Similarity NPD6923 Approved
0.6186 Remote Similarity NPD5344 Discontinued
0.6173 Remote Similarity NPD4732 Discontinued
0.6162 Remote Similarity NPD5141 Approved
0.6154 Remote Similarity NPD5328 Approved
0.6146 Remote Similarity NPD7638 Approved
0.6136 Remote Similarity NPD3666 Approved
0.6136 Remote Similarity NPD3665 Phase 1
0.6136 Remote Similarity NPD3133 Approved
0.6136 Remote Similarity NPD4786 Approved
0.6125 Remote Similarity NPD7144 Approved
0.6125 Remote Similarity NPD7143 Approved
0.6098 Remote Similarity NPD4785 Approved
0.6098 Remote Similarity NPD1810 Approved
0.6098 Remote Similarity NPD1811 Approved
0.6098 Remote Similarity NPD4784 Approved
0.6087 Remote Similarity NPD3168 Discontinued
0.6087 Remote Similarity NPD7136 Phase 2
0.6082 Remote Similarity NPD5285 Approved
0.6082 Remote Similarity NPD4696 Approved
0.6082 Remote Similarity NPD5286 Approved
0.6082 Remote Similarity NPD4700 Approved
0.6049 Remote Similarity NPD7150 Approved
0.6049 Remote Similarity NPD7151 Approved
0.6049 Remote Similarity NPD7152 Approved
0.6024 Remote Similarity NPD3703 Phase 2
0.6024 Remote Similarity NPD5275 Approved
0.6024 Remote Similarity NPD4190 Phase 3
0.6022 Remote Similarity NPD8035 Phase 2
0.6022 Remote Similarity NPD8034 Phase 2
0.6022 Remote Similarity NPD6079 Approved
0.6022 Remote Similarity NPD7515 Phase 2
0.6022 Remote Similarity NPD7637 Suspended
0.6 Remote Similarity NPD1145 Discontinued
0.598 Remote Similarity NPD5345 Clinical (unspecified phase)
0.5979 Remote Similarity NPD4225 Approved
0.5978 Remote Similarity NPD4753 Phase 2
0.596 Remote Similarity NPD5225 Approved
0.596 Remote Similarity NPD5226 Approved
0.596 Remote Similarity NPD4633 Approved
0.596 Remote Similarity NPD5224 Approved
0.5957 Remote Similarity NPD5779 Approved
0.5957 Remote Similarity NPD5778 Approved
0.593 Remote Similarity NPD4195 Approved
0.5926 Remote Similarity NPD4787 Phase 1
0.5922 Remote Similarity NPD4061 Clinical (unspecified phase)
0.5918 Remote Similarity NPD6648 Approved
0.59 Remote Similarity NPD5174 Approved
0.59 Remote Similarity NPD5175 Approved
0.5865 Remote Similarity NPD4634 Approved
0.5859 Remote Similarity NPD4159 Approved
0.5859 Remote Similarity NPD5223 Approved
0.5824 Remote Similarity NPD4519 Discontinued
0.5824 Remote Similarity NPD4623 Approved
0.5814 Remote Similarity NPD6118 Approved
0.5814 Remote Similarity NPD6697 Approved
0.5814 Remote Similarity NPD6114 Approved
0.5814 Remote Similarity NPD6115 Approved
0.5802 Remote Similarity NPD3700 Clinical (unspecified phase)
0.5802 Remote Similarity NPD3699 Clinical (unspecified phase)
0.58 Remote Similarity NPD7632 Discontinued
0.5784 Remote Similarity NPD6402 Approved
0.5784 Remote Similarity NPD6675 Approved
0.5784 Remote Similarity NPD7128 Approved
0.5784 Remote Similarity NPD4768 Approved
0.5784 Remote Similarity NPD4767 Approved
0.5784 Remote Similarity NPD5739 Approved
0.578 Remote Similarity NPD7327 Approved
0.578 Remote Similarity NPD7328 Approved
0.5773 Remote Similarity NPD4697 Phase 3
0.5773 Remote Similarity NPD5221 Approved
0.5773 Remote Similarity NPD5222 Approved
0.5773 Remote Similarity NPD5220 Clinical (unspecified phase)
0.5743 Remote Similarity NPD4754 Approved
0.573 Remote Similarity NPD4221 Approved
0.573 Remote Similarity NPD4223 Phase 3
0.5729 Remote Similarity NPD7748 Approved
0.5728 Remote Similarity NPD5701 Approved
0.5728 Remote Similarity NPD5697 Approved
0.5727 Remote Similarity NPD7516 Approved
0.5714 Remote Similarity NPD5955 Clinical (unspecified phase)
0.5714 Remote Similarity NPD5173 Approved
0.5714 Remote Similarity NPD7902 Approved
0.5701 Remote Similarity NPD8133 Approved
0.5698 Remote Similarity NPD6116 Phase 1
0.5696 Remote Similarity NPD3171 Clinical (unspecified phase)
0.5682 Remote Similarity NPD4820 Approved
0.5682 Remote Similarity NPD4821 Approved
0.5682 Remote Similarity NPD4819 Approved
0.5682 Remote Similarity NPD6928 Phase 2
0.5682 Remote Similarity NPD4822 Approved
0.5673 Remote Similarity NPD6881 Approved
0.5673 Remote Similarity NPD7320 Approved
0.5673 Remote Similarity NPD6899 Approved
0.5673 Remote Similarity NPD4730 Approved
0.5673 Remote Similarity NPD4729 Approved
0.5673 Remote Similarity NPD5128 Approved
0.567 Remote Similarity NPD5210 Approved
0.567 Remote Similarity NPD4629 Approved
0.5663 Remote Similarity NPD4808 Clinical (unspecified phase)
0.5663 Remote Similarity NPD4809 Clinical (unspecified phase)
0.5657 Remote Similarity NPD5290 Discontinued
0.5652 Remote Similarity NPD5279 Phase 3
0.5652 Remote Similarity NPD3574 Clinical (unspecified phase)
0.5625 Remote Similarity NPD6399 Phase 3
0.5625 Remote Similarity NPD8380 Approved
0.5625 Remote Similarity NPD8296 Approved
0.5625 Remote Similarity NPD8379 Approved
0.5625 Remote Similarity NPD8335 Approved
0.5625 Remote Similarity NPD8378 Approved
0.5619 Remote Similarity NPD6373 Approved
0.5619 Remote Similarity NPD6014 Approved
0.5619 Remote Similarity NPD6372 Approved
0.5619 Remote Similarity NPD6013 Approved
0.5619 Remote Similarity NPD6012 Approved
0.561 Remote Similarity NPD3698 Phase 2
0.5604 Remote Similarity NPD4197 Approved
0.5604 Remote Similarity NPD3668 Phase 3

Structure

External Identifiers

PubChem CID   21589753
ChEMBL   CHEMBL462749
ZINC  

Physicochemical Properties

Molecular Weight:  254.19
ALogP:  -0.2598
MLogP:  2.78
XLogP:  1.163
# Rotatable Bonds:  7
Polar Surface Area:  60.69
# H-Bond Aceptor:  3
# H-Bond Donor:  3
# Rings:  2
# Heavy Atoms:  18

Download Data

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