Natural Product: NPC91573

Natural Product ID:  NPC91573
Common Name:   (24S)-Dammar-20-Ene-3Alpha,24,25-Triol
IUPAC Name:   (3S)-6-[(3R,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-6-ene-2,3-diol
Synonyms:  
Molecular Formula:   C30H52O3
Standard InCHIKey:  ASMOUVFUKZIYNJ-FNDNDOMKSA-N
Standard InCHI:  InChI=1S/C30H52O3/c1-19(9-12-25(32)27(4,5)33)20-13-17-29(7)21(20)10-11-23-28(6)16-15-24(31)26(2,3)22(28)14-18-30(23,29)8/h20-25,31-33H,1,9-18H2,2-8H3/t20-,21-,22+,23-,24-,25+,28+,29-,30-/m1/s1
Canonical SMILES:  C=C([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)C)CC[C@@H](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
NPO32464 dysoxylum binecteriferum Species Meliaceae Eukaryota Stem barks PMID[24547740]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT83 Cell Line MCF7 Homo sapiens IC50 = 16700 nM 15165136
NPT65 Cell Line HepG2 Homo sapiens IC50 = 5900 nM 19405508
NPT113 Cell Line RAW264.7 Mus musculus IC50 > 100000 nM 19015351
NPT81 Cell Line A549 Homo sapiens IC50 = 35000 nM 19015327

  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 NPC91573 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
0.9577 High Similarity NPC3403
0.9459 High Similarity NPC13554
0.9452 High Similarity NPC102708
0.9429 High Similarity NPC111234
0.9306 High Similarity NPC104387
0.9306 High Similarity NPC178383
0.9306 High Similarity NPC212879
0.9306 High Similarity NPC70982
0.9306 High Similarity NPC231256
0.9306 High Similarity NPC185536
0.9306 High Similarity NPC230704
0.9306 High Similarity NPC240235
0.9286 High Similarity NPC45296
0.9189 High Similarity NPC285761
0.9189 High Similarity NPC31828
0.9189 High Similarity NPC301707
0.9189 High Similarity NPC42853
0.9189 High Similarity NPC472342
0.9178 High Similarity NPC278091
0.9178 High Similarity NPC86305
0.9178 High Similarity NPC93662
0.9178 High Similarity NPC78067
0.9178 High Similarity NPC14112
0.9167 High Similarity NPC254509
0.9167 High Similarity NPC196358
0.9167 High Similarity NPC49168
0.9167 High Similarity NPC25511
0.9167 High Similarity NPC192638
0.9167 High Similarity NPC62657
0.9167 High Similarity NPC472503
0.9167 High Similarity NPC145552
0.9167 High Similarity NPC5046
0.9167 High Similarity NPC308440
0.9091 High Similarity NPC216420
0.9091 High Similarity NPC207013
0.9091 High Similarity NPC211135
0.9091 High Similarity NPC85095
0.9067 High Similarity NPC49627
0.9067 High Similarity NPC273410
0.9067 High Similarity NPC49599
0.9067 High Similarity NPC80530
0.9054 High Similarity NPC202540
0.9054 High Similarity NPC257191
0.9054 High Similarity NPC248830
0.9054 High Similarity NPC212241
0.9054 High Similarity NPC331618
0.9054 High Similarity NPC119355
0.9041 High Similarity NPC200243
0.9028 High Similarity NPC195489
0.8961 High Similarity NPC30166
0.8961 High Similarity NPC477599
0.8947 High Similarity NPC322313
0.8947 High Similarity NPC102253
0.8947 High Similarity NPC236237
0.8947 High Similarity NPC236112
0.8933 High Similarity NPC167037
0.8933 High Similarity NPC6978
0.8933 High Similarity NPC138621
0.8933 High Similarity NPC244385
0.8933 High Similarity NPC477817
0.8933 High Similarity NPC477819
0.8933 High Similarity NPC472501
0.8919 High Similarity NPC237460
0.8904 High Similarity NPC476736
0.8831 High Similarity NPC474531
0.8816 High Similarity NPC80297
0.8816 High Similarity NPC116119
0.8816 High Similarity NPC475727
0.8816 High Similarity NPC472742
0.8816 High Similarity NPC328714
0.88 High Similarity NPC260301
0.88 High Similarity NPC307336
0.88 High Similarity NPC138502
0.8784 High Similarity NPC103822
0.875 High Similarity NPC121981
0.8734 High Similarity NPC255882
0.8732 High Similarity NPC244790
0.8718 High Similarity NPC218616
0.8718 High Similarity NPC296701
0.8701 High Similarity NPC475679
0.8701 High Similarity NPC71535
0.8701 High Similarity NPC78545
0.8701 High Similarity NPC206735
0.8684 High Similarity NPC65897
0.8684 High Similarity NPC472499
0.8684 High Similarity NPC85346
0.8684 High Similarity NPC302041
0.8684 High Similarity NPC472500
0.8667 High Similarity NPC470766
0.8667 High Similarity NPC38141
0.8667 High Similarity NPC189883
0.8667 High Similarity NPC73875
0.8642 High Similarity NPC477600
0.8611 High Similarity NPC210323
0.8611 High Similarity NPC241085
0.8611 High Similarity NPC107919
0.8611 High Similarity NPC299948
0.8611 High Similarity NPC470830
0.8608 High Similarity NPC470929
0.8608 High Similarity NPC232023
0.859 High Similarity NPC6707
0.859 High Similarity NPC70927
0.8571 High Similarity NPC476737
0.8571 High Similarity NPC1319
0.8571 High Similarity NPC24504
0.8571 High Similarity NPC476316
0.8571 High Similarity NPC27243
0.8553 High Similarity NPC214570
0.8553 High Similarity NPC155986
0.8553 High Similarity NPC198968
0.8553 High Similarity NPC318495
0.8537 High Similarity NPC473436
0.8533 High Similarity NPC118508
0.8533 High Similarity NPC141071
0.8533 High Similarity NPC257347
0.8533 High Similarity NPC121744
0.8533 High Similarity NPC471723
0.8533 High Similarity NPC322353
0.8519 High Similarity NPC71520
0.8519 High Similarity NPC125399
0.8519 High Similarity NPC94462
0.8519 High Similarity NPC269058
0.8514 High Similarity NPC472506
0.8514 High Similarity NPC211009
0.85 High Similarity NPC86238
0.8493 Intermediate Similarity NPC231945
0.8472 Intermediate Similarity NPC2648
0.8462 Intermediate Similarity NPC47149
0.8462 Intermediate Similarity NPC22403
0.8442 Intermediate Similarity NPC472502
0.8442 Intermediate Similarity NPC275910
0.8442 Intermediate Similarity NPC475
0.8442 Intermediate Similarity NPC312328
0.8429 Intermediate Similarity NPC101128
0.8429 Intermediate Similarity NPC219940
0.8421 Intermediate Similarity NPC129165
0.8421 Intermediate Similarity NPC202642
0.8421 Intermediate Similarity NPC46160
0.8421 Intermediate Similarity NPC321016
0.8421 Intermediate Similarity NPC321381
0.8421 Intermediate Similarity NPC107059
0.8421 Intermediate Similarity NPC300324
0.8421 Intermediate Similarity NPC240604
0.8421 Intermediate Similarity NPC134330
0.8378 Intermediate Similarity NPC167706
0.8378 Intermediate Similarity NPC301226
0.8378 Intermediate Similarity NPC164045
0.8375 Intermediate Similarity NPC477818
0.8375 Intermediate Similarity NPC475726
0.8375 Intermediate Similarity NPC470558
0.8375 Intermediate Similarity NPC82623
0.8375 Intermediate Similarity NPC317458
0.8375 Intermediate Similarity NPC113978
0.8375 Intermediate Similarity NPC474634
0.8375 Intermediate Similarity NPC134481
0.8375 Intermediate Similarity NPC110778
0.8375 Intermediate Similarity NPC246956
0.8375 Intermediate Similarity NPC5280
0.8375 Intermediate Similarity NPC472743
0.8354 Intermediate Similarity NPC157655
0.8333 Intermediate Similarity NPC5604
0.8333 Intermediate Similarity NPC63190
0.8333 Intermediate Similarity NPC30986
0.8333 Intermediate Similarity NPC209430
0.8333 Intermediate Similarity NPC472463
0.8333 Intermediate Similarity NPC253303
0.8333 Intermediate Similarity NPC185874
0.8333 Intermediate Similarity NPC139207
0.8333 Intermediate Similarity NPC48079
0.8333 Intermediate Similarity NPC269077
0.8313 Intermediate Similarity NPC133588
0.8313 Intermediate Similarity NPC67872
0.8312 Intermediate Similarity NPC470711
0.8312 Intermediate Similarity NPC470758
0.8293 Intermediate Similarity NPC201273
0.8289 Intermediate Similarity NPC134847
0.8289 Intermediate Similarity NPC162742
0.8289 Intermediate Similarity NPC136188
0.8289 Intermediate Similarity NPC304309
0.8289 Intermediate Similarity NPC144075
0.8289 Intermediate Similarity NPC230301
0.8289 Intermediate Similarity NPC66566
0.8289 Intermediate Similarity NPC288035
0.8289 Intermediate Similarity NPC28657
0.8289 Intermediate Similarity NPC285893
0.8289 Intermediate Similarity NPC477923
0.8289 Intermediate Similarity NPC22105
0.8286 Intermediate Similarity NPC114891
0.8272 Intermediate Similarity NPC74595
0.8272 Intermediate Similarity NPC209802
0.8272 Intermediate Similarity NPC470077
0.8272 Intermediate Similarity NPC474493
0.8272 Intermediate Similarity NPC185568
0.8272 Intermediate Similarity NPC264665
0.8272 Intermediate Similarity NPC475745
0.8272 Intermediate Similarity NPC474482
0.8267 Intermediate Similarity NPC153719
0.8267 Intermediate Similarity NPC201373
0.8267 Intermediate Similarity NPC95165
0.8267 Intermediate Similarity NPC472341

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC91573 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
0.8947 High Similarity NPD7525 Registered
0.8611 High Similarity NPD4267 Clinical (unspecified phase)
0.8289 Intermediate Similarity NPD6942 Approved
0.8289 Intermediate Similarity NPD7339 Approved
0.8182 Intermediate Similarity NPD6933 Approved
0.8171 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.7949 Intermediate Similarity NPD3701 Clinical (unspecified phase)
0.7922 Intermediate Similarity NPD6926 Approved
0.7922 Intermediate Similarity NPD6924 Approved
0.7875 Intermediate Similarity NPD7645 Phase 2
0.7763 Intermediate Similarity NPD4787 Phase 1
0.7711 Intermediate Similarity NPD4788 Approved
0.7662 Intermediate Similarity NPD4243 Approved
0.7619 Intermediate Similarity NPD4786 Approved
0.7586 Intermediate Similarity NPD5328 Approved
0.7561 Intermediate Similarity NPD4748 Discontinued
0.7468 Intermediate Similarity NPD4785 Approved
0.7468 Intermediate Similarity NPD4784 Approved
0.7442 Intermediate Similarity NPD3618 Phase 1
0.7436 Intermediate Similarity NPD7151 Approved
0.7436 Intermediate Similarity NPD4809 Clinical (unspecified phase)
0.7436 Intermediate Similarity NPD7152 Approved
0.7436 Intermediate Similarity NPD7150 Approved
0.7436 Intermediate Similarity NPD4808 Clinical (unspecified phase)
0.7416 Intermediate Similarity NPD8035 Phase 2
0.7416 Intermediate Similarity NPD8034 Phase 2
0.7416 Intermediate Similarity NPD6079 Approved
0.7403 Intermediate Similarity NPD6923 Approved
0.7403 Intermediate Similarity NPD6922 Approved
0.7381 Intermediate Similarity NPD3667 Approved
0.7356 Intermediate Similarity NPD4751 Clinical (unspecified phase)
0.7349 Intermediate Similarity NPD6931 Approved
0.7349 Intermediate Similarity NPD7509 Discontinued
0.7349 Intermediate Similarity NPD6930 Phase 2
0.7333 Intermediate Similarity NPD4202 Approved
0.7308 Intermediate Similarity NPD7144 Approved
0.7308 Intermediate Similarity NPD7143 Approved
0.7284 Intermediate Similarity NPD6117 Approved
0.725 Intermediate Similarity NPD6113 Clinical (unspecified phase)
0.7229 Intermediate Similarity NPD6929 Approved
0.7195 Intermediate Similarity NPD6932 Approved
0.7195 Intermediate Similarity NPD6116 Phase 1
0.7179 Intermediate Similarity NPD3700 Clinical (unspecified phase)
0.7179 Intermediate Similarity NPD3699 Clinical (unspecified phase)
0.716 Intermediate Similarity NPD4190 Phase 3
0.716 Intermediate Similarity NPD5275 Approved
0.7159 Intermediate Similarity NPD7524 Approved
0.7108 Intermediate Similarity NPD6114 Approved
0.7108 Intermediate Similarity NPD6118 Approved
0.7108 Intermediate Similarity NPD6697 Approved
0.7108 Intermediate Similarity NPD6115 Approved
0.7093 Intermediate Similarity NPD6695 Phase 3
0.7051 Intermediate Similarity NPD5360 Phase 3
0.7051 Intermediate Similarity NPD5361 Clinical (unspecified phase)
0.7024 Intermediate Similarity NPD6683 Phase 2
0.7024 Intermediate Similarity NPD4195 Approved
0.7021 Intermediate Similarity NPD4755 Approved
0.7011 Intermediate Similarity NPD3133 Approved
0.7011 Intermediate Similarity NPD7338 Clinical (unspecified phase)
0.7011 Intermediate Similarity NPD3665 Phase 1
0.7011 Intermediate Similarity NPD3666 Approved
0.6988 Remote Similarity NPD5776 Phase 2
0.6988 Remote Similarity NPD6925 Approved
0.6951 Remote Similarity NPD3703 Phase 2
0.6947 Remote Similarity NPD7638 Approved
0.6941 Remote Similarity NPD7514 Phase 3
0.6932 Remote Similarity NPD6893 Approved
0.6915 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6915 Remote Similarity NPD5221 Approved
0.6915 Remote Similarity NPD5222 Approved
0.6915 Remote Similarity NPD4697 Phase 3
0.6905 Remote Similarity NPD7145 Approved
0.6905 Remote Similarity NPD7322 Clinical (unspecified phase)
0.6875 Remote Similarity NPD5286 Approved
0.6875 Remote Similarity NPD4245 Approved
0.6875 Remote Similarity NPD4700 Approved
0.6875 Remote Similarity NPD5285 Approved
0.6875 Remote Similarity NPD7639 Approved
0.6875 Remote Similarity NPD4696 Approved
0.6875 Remote Similarity NPD4244 Approved
0.6875 Remote Similarity NPD4789 Approved
0.6875 Remote Similarity NPD7640 Approved
0.6848 Remote Similarity NPD7515 Phase 2
0.6842 Remote Similarity NPD5173 Approved
0.6813 Remote Similarity NPD4753 Phase 2
0.6804 Remote Similarity NPD5223 Approved
0.6782 Remote Similarity NPD4223 Phase 3
0.6782 Remote Similarity NPD4221 Approved
0.6778 Remote Similarity NPD7750 Discontinued
0.6774 Remote Similarity NPD6399 Phase 3
0.675 Remote Similarity NPD3698 Phase 2
0.6744 Remote Similarity NPD6928 Phase 2
0.6744 Remote Similarity NPD7332 Phase 2
0.6742 Remote Similarity NPD5329 Approved
0.6735 Remote Similarity NPD5224 Approved
0.6735 Remote Similarity NPD5226 Approved
0.6735 Remote Similarity NPD5225 Approved
0.6735 Remote Similarity NPD4633 Approved
0.6735 Remote Similarity NPD5211 Phase 2
0.67 Remote Similarity NPD5739 Approved
0.67 Remote Similarity NPD6402 Approved
0.67 Remote Similarity NPD7128 Approved
0.67 Remote Similarity NPD6675 Approved
0.6667 Remote Similarity NPD5279 Phase 3
0.6667 Remote Similarity NPD5175 Approved
0.6667 Remote Similarity NPD3171 Clinical (unspecified phase)
0.6667 Remote Similarity NPD4754 Approved
0.6667 Remote Similarity NPD6902 Approved
0.6667 Remote Similarity NPD6898 Phase 1
0.6667 Remote Similarity NPD5174 Approved
0.6633 Remote Similarity NPD4159 Approved
0.6629 Remote Similarity NPD4197 Approved
0.6629 Remote Similarity NPD3668 Phase 3
0.6602 Remote Similarity NPD4634 Approved
0.66 Remote Similarity NPD5141 Approved
0.6598 Remote Similarity NPD5290 Discontinued
0.6585 Remote Similarity NPD4758 Discontinued
0.6569 Remote Similarity NPD7320 Approved
0.6569 Remote Similarity NPD6881 Approved
0.6569 Remote Similarity NPD6899 Approved
0.6548 Remote Similarity NPD8264 Approved
0.6535 Remote Similarity NPD4768 Approved
0.6535 Remote Similarity NPD4767 Approved
0.6526 Remote Similarity NPD7748 Approved
0.6512 Remote Similarity NPD3671 Phase 1
0.6505 Remote Similarity NPD6372 Approved
0.6505 Remote Similarity NPD6373 Approved
0.6495 Remote Similarity NPD6084 Phase 2
0.6495 Remote Similarity NPD6083 Phase 2
0.6489 Remote Similarity NPD7087 Discontinued
0.6484 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6484 Remote Similarity NPD4690 Approved
0.6484 Remote Similarity NPD4138 Approved
0.6484 Remote Similarity NPD4689 Approved
0.6484 Remote Similarity NPD4693 Phase 3
0.6484 Remote Similarity NPD4688 Approved
0.6484 Remote Similarity NPD5205 Approved
0.6481 Remote Similarity NPD7327 Approved
0.6481 Remote Similarity NPD7328 Approved
0.6476 Remote Similarity NPD8297 Approved
0.6471 Remote Similarity NPD5697 Approved
0.6471 Remote Similarity NPD5701 Approved
0.6458 Remote Similarity NPD4629 Approved
0.6458 Remote Similarity NPD5210 Approved
0.6452 Remote Similarity NPD6051 Approved
0.6442 Remote Similarity NPD6883 Approved
0.6442 Remote Similarity NPD7290 Approved
0.6442 Remote Similarity NPD7102 Approved
0.6422 Remote Similarity NPD7516 Approved
0.642 Remote Similarity NPD6705 Phase 1
0.6415 Remote Similarity NPD4632 Approved
0.6415 Remote Similarity NPD8133 Approved
0.6408 Remote Similarity NPD6011 Approved
0.6408 Remote Similarity NPD4729 Approved
0.6408 Remote Similarity NPD4730 Approved
0.6408 Remote Similarity NPD5128 Approved
0.64 Remote Similarity NPD7632 Discontinued
0.6389 Remote Similarity NPD7115 Discovery
0.6381 Remote Similarity NPD6650 Approved
0.6381 Remote Similarity NPD8130 Phase 1
0.6381 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6381 Remote Similarity NPD6617 Approved
0.6381 Remote Similarity NPD6649 Approved
0.6381 Remote Similarity NPD6847 Approved
0.6381 Remote Similarity NPD6869 Approved
0.6364 Remote Similarity NPD8377 Approved
0.6364 Remote Similarity NPD8294 Approved
0.6346 Remote Similarity NPD6013 Approved
0.6346 Remote Similarity NPD6014 Approved
0.6346 Remote Similarity NPD6012 Approved
0.6344 Remote Similarity NPD4723 Approved
0.6344 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6344 Remote Similarity NPD4722 Approved
0.6327 Remote Similarity NPD7902 Approved
0.6322 Remote Similarity NPD5364 Discontinued
0.6322 Remote Similarity NPD3617 Approved
0.6321 Remote Similarity NPD6882 Approved
0.6306 Remote Similarity NPD8296 Approved
0.6306 Remote Similarity NPD8380 Approved
0.6306 Remote Similarity NPD8335 Approved
0.6306 Remote Similarity NPD8379 Approved
0.6306 Remote Similarity NPD8033 Approved
0.6306 Remote Similarity NPD8378 Approved
0.6304 Remote Similarity NPD4694 Approved
0.6304 Remote Similarity NPD7146 Approved
0.6304 Remote Similarity NPD6684 Approved
0.6304 Remote Similarity NPD5690 Phase 2
0.6304 Remote Similarity NPD7521 Approved
0.6304 Remote Similarity NPD7334 Approved
0.6304 Remote Similarity NPD5330 Approved
0.6304 Remote Similarity NPD5280 Approved
0.6304 Remote Similarity NPD6409 Approved
0.6292 Remote Similarity NPD4692 Approved
0.6292 Remote Similarity NPD4139 Approved
0.6286 Remote Similarity NPD5135 Approved
0.6286 Remote Similarity NPD5247 Approved
0.6286 Remote Similarity NPD5249 Phase 3
0.6286 Remote Similarity NPD5134 Clinical (unspecified phase)
0.6286 Remote Similarity NPD5169 Approved
0.6286 Remote Similarity NPD5250 Approved

Structure

External Identifiers

PubChem CID   76317501
ChEMBL   CHEMBL3109455
ZINC  

Physicochemical Properties

Molecular Weight:  460.39
ALogP:  1.7207
MLogP:  4.43
XLogP:  8.954
# Rotatable Bonds:  15
Polar Surface Area:  60.69
# H-Bond Aceptor:  3
# H-Bond Donor:  3
# Rings:  4
# Heavy Atoms:  33

Download Data

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