Natural Product: NPC470750

Natural Product ID:  NPC470750
Common Name:   (1R,2R,4As,8As,3'r,4'e,1''s)-(+)-1-[6'-(2'',2''-Dimethyl-6''-Methylenecyclohexyl)-4'-Methylhex-4'-Enyl]-2,3'-Epoxy-2,5,5,8A-Tetramethyldecahydronaphthalen-2-Ol
IUPAC Name:   (3R,4aR,6aS,10aS,10bR)-3-[(E)-4-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]but-2-en-2-yl]-4a,7,7,10a-tetramethyl-1,2,3,5,6,6a,8,9,10,10b-decahydrobenzo[f]chromene
Synonyms:  
Molecular Formula:   C30H50O
Standard InCHIKey:  WWFTURKYNBLKQQ-UDEUFLGDSA-N
Standard InCHI:  InChI=1S/C30H50O/c1-21-11-9-17-27(3,4)23(21)13-12-22(2)24-14-15-26-29(7)19-10-18-28(5,6)25(29)16-20-30(26,8)31-24/h12,23-26H,1,9-11,13-20H2,2-8H3/b22-12+/t23-,24-,25+,26-,29+,30-/m1/s1
Canonical SMILES:  C/C(=CC[C@@H]1C(=C)CCCC1(C)C)/[C@H]1CC[C@H]2[C@@](O1)(C)CC[C@@H]1[C@]2(C)CCCC1(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
NPO33073 physeter macrocephalus Species Physeteridae Eukaryota PMID[17315955]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT83 Cell Line MCF7 Homo sapiens ED50 > 10 ug/ml PubChem BioAssay data set
NPT1183 Cell Line WiDr Homo sapiens ED50 > 10 ug/ml 18197599
NPT81 Cell Line A549 Homo sapiens ED50 > 10 ug/ml 15787436
NPT2 Others Unspecified Activity = 92.2 % 10.6019/CHEMBL1201861

  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 NPC470750 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
0.9452 High Similarity NPC470751
0.8611 High Similarity NPC139785
0.8608 High Similarity NPC304285
0.8519 High Similarity NPC477578
0.8442 Intermediate Similarity NPC470758
0.8442 Intermediate Similarity NPC470711
0.8375 Intermediate Similarity NPC155521
0.8333 Intermediate Similarity NPC42630
0.8312 Intermediate Similarity NPC470749
0.8293 Intermediate Similarity NPC474013
0.8289 Intermediate Similarity NPC100334
0.8272 Intermediate Similarity NPC470558
0.8219 Intermediate Similarity NPC474477
0.8171 Intermediate Similarity NPC470077
0.8148 Intermediate Similarity NPC470049
0.8125 Intermediate Similarity NPC295131
0.8108 Intermediate Similarity NPC476945
0.8108 Intermediate Similarity NPC94192
0.8077 Intermediate Similarity NPC120098
0.8077 Intermediate Similarity NPC470766
0.8077 Intermediate Similarity NPC27765
0.8077 Intermediate Similarity NPC290598
0.8077 Intermediate Similarity NPC265328
0.8077 Intermediate Similarity NPC122418
0.8077 Intermediate Similarity NPC30590
0.8052 Intermediate Similarity NPC201048
0.8052 Intermediate Similarity NPC476366
0.8026 Intermediate Similarity NPC167706
0.8025 Intermediate Similarity NPC195334
0.8025 Intermediate Similarity NPC290495
0.8023 Intermediate Similarity NPC92885
0.8023 Intermediate Similarity NPC476226
0.8023 Intermediate Similarity NPC77796
0.8 Intermediate Similarity NPC291379
0.7975 Intermediate Similarity NPC40394
0.7975 Intermediate Similarity NPC169994
0.7975 Intermediate Similarity NPC472805
0.7975 Intermediate Similarity NPC101475
0.7975 Intermediate Similarity NPC34177
0.7975 Intermediate Similarity NPC157996
0.7975 Intermediate Similarity NPC90979
0.7949 Intermediate Similarity NPC34700
0.7949 Intermediate Similarity NPC138374
0.7927 Intermediate Similarity NPC218616
0.7927 Intermediate Similarity NPC296701
0.7927 Intermediate Similarity NPC286786
0.7922 Intermediate Similarity NPC182717
0.7901 Intermediate Similarity NPC469802
0.7882 Intermediate Similarity NPC166857
0.7882 Intermediate Similarity NPC476948
0.7875 Intermediate Similarity NPC474989
0.7875 Intermediate Similarity NPC22955
0.7875 Intermediate Similarity NPC253807
0.7875 Intermediate Similarity NPC285761
0.7875 Intermediate Similarity NPC98386
0.7875 Intermediate Similarity NPC158662
0.7875 Intermediate Similarity NPC99168
0.7875 Intermediate Similarity NPC300499
0.7875 Intermediate Similarity NPC196753
0.7875 Intermediate Similarity NPC11908
0.7875 Intermediate Similarity NPC470396
0.7875 Intermediate Similarity NPC230295
0.7857 Intermediate Similarity NPC274448
0.7857 Intermediate Similarity NPC157257
0.7848 Intermediate Similarity NPC106364
0.7848 Intermediate Similarity NPC237460
0.7838 Intermediate Similarity NPC327815
0.7831 Intermediate Similarity NPC132386
0.7805 Intermediate Similarity NPC474683
0.7805 Intermediate Similarity NPC82986
0.7805 Intermediate Similarity NPC474759
0.7805 Intermediate Similarity NPC108476
0.7805 Intermediate Similarity NPC7505
0.7805 Intermediate Similarity NPC474731
0.7805 Intermediate Similarity NPC70927
0.7805 Intermediate Similarity NPC25554
0.7805 Intermediate Similarity NPC474752
0.7805 Intermediate Similarity NPC116202
0.7791 Intermediate Similarity NPC93411
0.7791 Intermediate Similarity NPC471952
0.7778 Intermediate Similarity NPC233295
0.7778 Intermediate Similarity NPC273410
0.7778 Intermediate Similarity NPC53744
0.7778 Intermediate Similarity NPC80530
0.7753 Intermediate Similarity NPC189513
0.775 Intermediate Similarity NPC474230
0.775 Intermediate Similarity NPC91594
0.7738 Intermediate Similarity NPC306951
0.7738 Intermediate Similarity NPC15534
0.7738 Intermediate Similarity NPC96055
0.7738 Intermediate Similarity NPC474047
0.7727 Intermediate Similarity NPC329842
0.7722 Intermediate Similarity NPC32832
0.7711 Intermediate Similarity NPC163236
0.7683 Intermediate Similarity NPC322313
0.7683 Intermediate Similarity NPC233332
0.7683 Intermediate Similarity NPC236237
0.7683 Intermediate Similarity NPC13554
0.7683 Intermediate Similarity NPC102253
0.7674 Intermediate Similarity NPC149224
0.7667 Intermediate Similarity NPC477970
0.7667 Intermediate Similarity NPC477969
0.7667 Intermediate Similarity NPC135224
0.7667 Intermediate Similarity NPC100892
0.7654 Intermediate Similarity NPC476314
0.7654 Intermediate Similarity NPC85346
0.7654 Intermediate Similarity NPC137587
0.7654 Intermediate Similarity NPC244385
0.7654 Intermediate Similarity NPC167037
0.7654 Intermediate Similarity NPC6978
0.7654 Intermediate Similarity NPC312328
0.7654 Intermediate Similarity NPC302041
0.7654 Intermediate Similarity NPC138621
0.7654 Intermediate Similarity NPC65897
0.7654 Intermediate Similarity NPC72507
0.7647 Intermediate Similarity NPC191965
0.7647 Intermediate Similarity NPC266511
0.764 Intermediate Similarity NPC307776
0.7625 Intermediate Similarity NPC265588
0.7625 Intermediate Similarity NPC189883
0.7619 Intermediate Similarity NPC134481
0.7619 Intermediate Similarity NPC139206
0.7619 Intermediate Similarity NPC476927
0.7619 Intermediate Similarity NPC82623
0.7614 Intermediate Similarity NPC295668
0.7614 Intermediate Similarity NPC302280
0.7595 Intermediate Similarity NPC91858
0.7595 Intermediate Similarity NPC477138
0.7595 Intermediate Similarity NPC243342
0.7595 Intermediate Similarity NPC306727
0.759 Intermediate Similarity NPC249423
0.759 Intermediate Similarity NPC170303
0.759 Intermediate Similarity NPC242350
0.759 Intermediate Similarity NPC476646
0.7586 Intermediate Similarity NPC473879
0.7586 Intermediate Similarity NPC106332
0.7582 Intermediate Similarity NPC8954
0.7582 Intermediate Similarity NPC94905
0.7582 Intermediate Similarity NPC194132
0.7564 Intermediate Similarity NPC301226
0.7564 Intermediate Similarity NPC110799
0.7561 Intermediate Similarity NPC472463
0.7561 Intermediate Similarity NPC209430
0.7561 Intermediate Similarity NPC242767
0.7561 Intermediate Similarity NPC30986
0.7558 Intermediate Similarity NPC329943
0.7558 Intermediate Similarity NPC84121
0.7558 Intermediate Similarity NPC137306
0.7558 Intermediate Similarity NPC91525
0.7558 Intermediate Similarity NPC10005
0.7558 Intermediate Similarity NPC9892
0.7558 Intermediate Similarity NPC286153
0.7556 Intermediate Similarity NPC91010
0.7556 Intermediate Similarity NPC144202
0.7532 Intermediate Similarity NPC476431
0.7532 Intermediate Similarity NPC210323
0.7531 Intermediate Similarity NPC84868
0.7531 Intermediate Similarity NPC471798
0.7529 Intermediate Similarity NPC46320
0.7528 Intermediate Similarity NPC177641
0.7528 Intermediate Similarity NPC49420
0.75 Intermediate Similarity NPC471218
0.75 Intermediate Similarity NPC66566
0.75 Intermediate Similarity NPC51499
0.75 Intermediate Similarity NPC10057
0.75 Intermediate Similarity NPC47763
0.75 Intermediate Similarity NPC257347
0.75 Intermediate Similarity NPC49964
0.75 Intermediate Similarity NPC256112
0.75 Intermediate Similarity NPC471408
0.75 Intermediate Similarity NPC133580
0.75 Intermediate Similarity NPC476893
0.75 Intermediate Similarity NPC248886
0.75 Intermediate Similarity NPC87489
0.75 Intermediate Similarity NPC144075
0.75 Intermediate Similarity NPC291503
0.75 Intermediate Similarity NPC101886
0.75 Intermediate Similarity NPC141071
0.75 Intermediate Similarity NPC477923
0.75 Intermediate Similarity NPC471723
0.7473 Intermediate Similarity NPC8774
0.7473 Intermediate Similarity NPC474909
0.7471 Intermediate Similarity NPC470620
0.7471 Intermediate Similarity NPC162107
0.7471 Intermediate Similarity NPC46912
0.747 Intermediate Similarity NPC269791
0.747 Intermediate Similarity NPC96362
0.747 Intermediate Similarity NPC474592
0.7468 Intermediate Similarity NPC474743
0.7468 Intermediate Similarity NPC471799
0.7468 Intermediate Similarity NPC259049
0.7468 Intermediate Similarity NPC211009
0.7444 Intermediate Similarity NPC27531
0.7444 Intermediate Similarity NPC7349
0.7442 Intermediate Similarity NPC318390
0.7442 Intermediate Similarity NPC35933
0.7439 Intermediate Similarity NPC83351
0.7439 Intermediate Similarity NPC167891
0.7436 Intermediate Similarity NPC45296
0.7436 Intermediate Similarity NPC145498

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC470750 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
0.8 Intermediate Similarity NPD7645 Phase 2
0.7683 Intermediate Similarity NPD7525 Registered
0.7303 Intermediate Similarity NPD6051 Approved
0.7284 Intermediate Similarity NPD7339 Approved
0.7284 Intermediate Similarity NPD6942 Approved
0.7234 Intermediate Similarity NPD7638 Approved
0.7158 Intermediate Similarity NPD7639 Approved
0.7158 Intermediate Similarity NPD7640 Approved
0.6989 Remote Similarity NPD7900 Approved
0.6989 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6989 Remote Similarity NPD7748 Approved
0.6988 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6914 Remote Similarity NPD4243 Approved
0.6889 Remote Similarity NPD3573 Approved
0.6813 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6774 Remote Similarity NPD7515 Phase 2
0.6771 Remote Similarity NPD7902 Approved
0.6747 Remote Similarity NPD4784 Approved
0.6747 Remote Similarity NPD4785 Approved
0.6747 Remote Similarity NPD6926 Approved
0.6747 Remote Similarity NPD6924 Approved
0.6705 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6703 Remote Similarity NPD4751 Clinical (unspecified phase)
0.6667 Remote Similarity NPD8264 Approved
0.6629 Remote Similarity NPD6695 Phase 3
0.6593 Remote Similarity NPD7334 Approved
0.6593 Remote Similarity NPD3618 Phase 1
0.6593 Remote Similarity NPD6409 Approved
0.6593 Remote Similarity NPD5330 Approved
0.6593 Remote Similarity NPD7146 Approved
0.6593 Remote Similarity NPD6684 Approved
0.6593 Remote Similarity NPD7521 Approved
0.6588 Remote Similarity NPD6933 Approved
0.6574 Remote Similarity NPD7328 Approved
0.6574 Remote Similarity NPD7327 Approved
0.6559 Remote Similarity NPD5328 Approved
0.6556 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6556 Remote Similarity NPD4786 Approved
0.6531 Remote Similarity NPD4225 Approved
0.6517 Remote Similarity NPD3667 Approved
0.6514 Remote Similarity NPD7516 Approved
0.6506 Remote Similarity NPD7151 Approved
0.6506 Remote Similarity NPD7152 Approved
0.6506 Remote Similarity NPD7150 Approved
0.65 Remote Similarity NPD7632 Discontinued
0.6484 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6484 Remote Similarity NPD1694 Approved
0.6477 Remote Similarity NPD6930 Phase 2
0.6477 Remote Similarity NPD7509 Discontinued
0.6477 Remote Similarity NPD6931 Approved
0.6471 Remote Similarity NPD5275 Approved
0.6471 Remote Similarity NPD4190 Phase 3
0.6463 Remote Similarity NPD6922 Approved
0.6463 Remote Similarity NPD6923 Approved
0.6455 Remote Similarity NPD8377 Approved
0.6455 Remote Similarity NPD8294 Approved
0.6452 Remote Similarity NPD6903 Approved
0.6437 Remote Similarity NPD7322 Clinical (unspecified phase)
0.6421 Remote Similarity NPD8035 Phase 2
0.6421 Remote Similarity NPD6079 Approved
0.6421 Remote Similarity NPD8034 Phase 2
0.64 Remote Similarity NPD4159 Approved
0.6396 Remote Similarity NPD8380 Approved
0.6396 Remote Similarity NPD8296 Approved
0.6396 Remote Similarity NPD8379 Approved
0.6396 Remote Similarity NPD8335 Approved
0.6396 Remote Similarity NPD8378 Approved
0.6396 Remote Similarity NPD8033 Approved
0.6386 Remote Similarity NPD7144 Approved
0.6386 Remote Similarity NPD7143 Approved
0.6374 Remote Similarity NPD3668 Phase 3
0.6364 Remote Similarity NPD6929 Approved
0.6354 Remote Similarity NPD4202 Approved
0.6354 Remote Similarity NPD6399 Phase 3
0.6344 Remote Similarity NPD7524 Approved
0.6344 Remote Similarity NPD7750 Discontinued
0.633 Remote Similarity NPD7115 Discovery
0.6292 Remote Similarity NPD7332 Phase 2
0.6292 Remote Similarity NPD7514 Phase 3
0.6292 Remote Similarity NPD4748 Discontinued
0.6277 Remote Similarity NPD6672 Approved
0.6277 Remote Similarity NPD5737 Approved
0.625 Remote Similarity NPD5693 Phase 1
0.6237 Remote Similarity NPD6098 Approved
0.6224 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6203 Remote Similarity NPD368 Approved
0.6196 Remote Similarity NPD3666 Approved
0.6196 Remote Similarity NPD3665 Phase 1
0.6196 Remote Similarity NPD3133 Approved
0.618 Remote Similarity NPD4195 Approved
0.6174 Remote Similarity NPD7507 Approved
0.6173 Remote Similarity NPD2685 Clinical (unspecified phase)
0.6154 Remote Similarity NPD6402 Approved
0.6154 Remote Similarity NPD7128 Approved
0.6154 Remote Similarity NPD5739 Approved
0.6154 Remote Similarity NPD6675 Approved
0.6136 Remote Similarity NPD6932 Approved
0.6136 Remote Similarity NPD6925 Approved
0.6136 Remote Similarity NPD5776 Phase 2
0.6129 Remote Similarity NPD6893 Approved
0.6106 Remote Similarity NPD7503 Approved
0.61 Remote Similarity NPD4755 Approved
0.6095 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6092 Remote Similarity NPD8039 Approved
0.6082 Remote Similarity NPD7087 Discontinued
0.6071 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6067 Remote Similarity NPD7145 Approved
0.6064 Remote Similarity NPD4623 Approved
0.6064 Remote Similarity NPD4519 Discontinued
0.6049 Remote Similarity NPD5325 Clinical (unspecified phase)
0.6044 Remote Similarity NPD6898 Phase 1
0.6044 Remote Similarity NPD6902 Approved
0.6042 Remote Similarity NPD6673 Approved
0.6042 Remote Similarity NPD6080 Approved
0.6042 Remote Similarity NPD6904 Approved
0.6038 Remote Similarity NPD6899 Approved
0.6038 Remote Similarity NPD6881 Approved
0.6038 Remote Similarity NPD7320 Approved
0.6038 Remote Similarity NPD6686 Approved
0.6019 Remote Similarity NPD5211 Phase 2
0.6017 Remote Similarity NPD7319 Approved
0.6 Remote Similarity NPD6008 Approved
0.6 Remote Similarity NPD5222 Approved
0.6 Remote Similarity NPD6683 Phase 2
0.6 Remote Similarity NPD4697 Phase 3
0.6 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6 Remote Similarity NPD5221 Approved
0.5981 Remote Similarity NPD6372 Approved
0.5981 Remote Similarity NPD4061 Clinical (unspecified phase)
0.5981 Remote Similarity NPD6373 Approved
0.598 Remote Similarity NPD4700 Approved
0.598 Remote Similarity NPD5285 Approved
0.598 Remote Similarity NPD5286 Approved
0.598 Remote Similarity NPD6648 Approved
0.598 Remote Similarity NPD4696 Approved
0.5978 Remote Similarity NPD4223 Phase 3
0.5978 Remote Similarity NPD4221 Approved
0.596 Remote Similarity NPD6001 Approved
0.5957 Remote Similarity NPD5329 Approved
0.5943 Remote Similarity NPD5697 Approved
0.5943 Remote Similarity NPD5701 Approved
0.5941 Remote Similarity NPD6084 Phase 2
0.5941 Remote Similarity NPD6083 Phase 2
0.5941 Remote Similarity NPD5173 Approved
0.5938 Remote Similarity NPD5208 Approved
0.5926 Remote Similarity NPD5955 Clinical (unspecified phase)
0.5926 Remote Similarity NPD7290 Approved
0.5926 Remote Similarity NPD6883 Approved
0.5926 Remote Similarity NPD7102 Approved
0.5922 Remote Similarity NPD5223 Approved
0.5922 Remote Similarity NPD5344 Discontinued
0.5918 Remote Similarity NPD6411 Approved
0.5914 Remote Similarity NPD4788 Approved
0.5909 Remote Similarity NPD8133 Approved
0.5905 Remote Similarity NPD5141 Approved
0.5895 Remote Similarity NPD3574 Clinical (unspecified phase)
0.5888 Remote Similarity NPD6011 Approved
0.5888 Remote Similarity NPD5345 Clinical (unspecified phase)
0.5882 Remote Similarity NPD5290 Discontinued
0.5876 Remote Similarity NPD4753 Phase 2
0.5875 Remote Similarity NPD1145 Discontinued
0.5872 Remote Similarity NPD6650 Approved
0.5872 Remote Similarity NPD6401 Clinical (unspecified phase)
0.5872 Remote Similarity NPD8130 Phase 1
0.5872 Remote Similarity NPD6847 Approved
0.5872 Remote Similarity NPD6649 Approved
0.5872 Remote Similarity NPD6869 Approved
0.5872 Remote Similarity NPD6617 Approved
0.5865 Remote Similarity NPD4633 Approved
0.5865 Remote Similarity NPD5224 Approved
0.5865 Remote Similarity NPD5225 Approved
0.5865 Remote Similarity NPD5226 Approved
0.5851 Remote Similarity NPD4197 Approved
0.5844 Remote Similarity NPD342 Phase 1
0.5833 Remote Similarity NPD6013 Approved
0.5833 Remote Similarity NPD6012 Approved
0.5833 Remote Similarity NPD6014 Approved
0.5818 Remote Similarity NPD6882 Approved
0.5818 Remote Similarity NPD8297 Approved
0.5814 Remote Similarity NPD4787 Phase 1
0.581 Remote Similarity NPD4754 Approved
0.581 Remote Similarity NPD5175 Approved
0.581 Remote Similarity NPD5174 Approved
0.5794 Remote Similarity NPD6412 Phase 2
0.5765 Remote Similarity NPD3621 Clinical (unspecified phase)
0.5761 Remote Similarity NPD4695 Discontinued
0.5761 Remote Similarity NPD6928 Phase 2
0.5758 Remote Similarity NPD7637 Suspended
0.5758 Remote Similarity NPD6050 Approved
0.5743 Remote Similarity NPD5695 Phase 3
0.5729 Remote Similarity NPD5205 Approved
0.5729 Remote Similarity NPD4689 Approved
0.5729 Remote Similarity NPD4138 Approved
0.5729 Remote Similarity NPD5279 Phase 3
0.5729 Remote Similarity NPD4688 Approved
0.5729 Remote Similarity NPD4693 Phase 3
0.5729 Remote Similarity NPD4690 Approved
0.5728 Remote Similarity NPD5696 Approved
0.5714 Remote Similarity NPD5764 Clinical (unspecified phase)
0.5714 Remote Similarity NPD7285 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   16109747
ChEMBL   CHEMBL220971
ZINC  

Physicochemical Properties

Molecular Weight:  426.39
ALogP:  3.3955
MLogP:  4.65
XLogP:  10.881
# Rotatable Bonds:  10
Polar Surface Area:  9.23
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  4
# Heavy Atoms:  31

Download Data

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