Natural Product: NPC181195

Natural Product ID:  NPC181195
Common Name:   10Beta-Hydroxyisodauc-6-En-14-Al
IUPAC Name:   (3R,3aR,8S,8aS)-8-hydroxy-8a-methyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene-5-carbaldehyde
Synonyms:  
Molecular Formula:   C15H24O2
Standard InCHIKey:  VBTLMTQHIPAVNS-QPSCCSFWSA-N
Standard InCHI:  InChI=1S/C15H24O2/c1-10(2)12-6-7-15(3)13(12)8-11(9-16)4-5-14(15)17/h8-10,12-14,17H,4-7H2,1-3H3/t12-,13+,14+,15+/m1/s1
Canonical SMILES:  O=CC1=C[C@H]2[C@H](CC[C@@]2([C@H](CC1)O)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
NPO9348 Cananga odorata Species Annonaceae Eukaryota Flower buds Thailand PMID[24601675]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Inhibition = 14.7 % 18591268
NPT2 Others Unspecified Inhibition = 9.2 % 15658867
NPT2 Others Unspecified Inhibition = 58.8 % 10.6019/CHEMBL1201861
NPT2 Others Unspecified Activity > 80.3 % 21377877
NPT2 Others Unspecified Inhibition = 37.7 % 24901800
NPT2 Others Unspecified Inhibition = -4.4 % 21930375
NPT2 Others Unspecified Inhibition = 57.5 % 8864236

  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 NPC181195 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 NPC261125
0.9324 High Similarity NPC215481
0.8571 High Similarity NPC469646
0.8462 Intermediate Similarity NPC276769
0.8452 Intermediate Similarity NPC477710
0.8256 Intermediate Similarity NPC477711
0.8205 Intermediate Similarity NPC474011
0.8193 Intermediate Similarity NPC7927
0.8193 Intermediate Similarity NPC230527
0.8182 Intermediate Similarity NPC300940
0.8171 Intermediate Similarity NPC133844
0.8148 Intermediate Similarity NPC164218
0.8101 Intermediate Similarity NPC242722
0.8072 Intermediate Similarity NPC470165
0.8049 Intermediate Similarity NPC136150
0.8026 Intermediate Similarity NPC10758
0.8026 Intermediate Similarity NPC61702
0.8026 Intermediate Similarity NPC250928
0.8026 Intermediate Similarity NPC162867
0.8025 Intermediate Similarity NPC229204
0.7976 Intermediate Similarity NPC470812
0.7975 Intermediate Similarity NPC77501
0.7975 Intermediate Similarity NPC472256
0.7931 Intermediate Similarity NPC123912
0.7931 Intermediate Similarity NPC232747
0.7931 Intermediate Similarity NPC41217
0.7927 Intermediate Similarity NPC45495
0.7882 Intermediate Similarity NPC36350
0.7875 Intermediate Similarity NPC472959
0.7857 Intermediate Similarity NPC474748
0.7857 Intermediate Similarity NPC278648
0.7857 Intermediate Similarity NPC476082
0.7841 Intermediate Similarity NPC2946
0.7841 Intermediate Similarity NPC183283
0.7841 Intermediate Similarity NPC191684
0.7821 Intermediate Similarity NPC469737
0.7816 Intermediate Similarity NPC328539
0.7805 Intermediate Similarity NPC7232
0.7791 Intermediate Similarity NPC232156
0.7778 Intermediate Similarity NPC211279
0.7765 Intermediate Similarity NPC85774
0.7765 Intermediate Similarity NPC473246
0.7765 Intermediate Similarity NPC214043
0.775 Intermediate Similarity NPC251435
0.775 Intermediate Similarity NPC263698
0.775 Intermediate Similarity NPC114236
0.7733 Intermediate Similarity NPC474304
0.7733 Intermediate Similarity NPC474329
0.7727 Intermediate Similarity NPC275740
0.7727 Intermediate Similarity NPC86319
0.7727 Intermediate Similarity NPC170775
0.7711 Intermediate Similarity NPC471656
0.7683 Intermediate Similarity NPC207186
0.7683 Intermediate Similarity NPC62336
0.7674 Intermediate Similarity NPC469948
0.7674 Intermediate Similarity NPC202868
0.7674 Intermediate Similarity NPC142649
0.7667 Intermediate Similarity NPC125180
0.7667 Intermediate Similarity NPC250575
0.7662 Intermediate Similarity NPC167527
0.766 Intermediate Similarity NPC237190
0.7654 Intermediate Similarity NPC470525
0.7654 Intermediate Similarity NPC226242
0.7647 Intermediate Similarity NPC62214
0.7625 Intermediate Similarity NPC102313
0.7625 Intermediate Similarity NPC472966
0.7625 Intermediate Similarity NPC199316
0.7625 Intermediate Similarity NPC469691
0.7625 Intermediate Similarity NPC167049
0.7614 Intermediate Similarity NPC131470
0.7614 Intermediate Similarity NPC143767
0.7609 Intermediate Similarity NPC192428
0.759 Intermediate Similarity NPC136033
0.759 Intermediate Similarity NPC471890
0.759 Intermediate Similarity NPC84185
0.759 Intermediate Similarity NPC66677
0.7586 Intermediate Similarity NPC474732
0.7586 Intermediate Similarity NPC31564
0.7586 Intermediate Similarity NPC474733
0.7586 Intermediate Similarity NPC145879
0.7586 Intermediate Similarity NPC94755
0.7586 Intermediate Similarity NPC474778
0.7586 Intermediate Similarity NPC327115
0.7561 Intermediate Similarity NPC86917
0.7561 Intermediate Similarity NPC197659
0.7558 Intermediate Similarity NPC237712
0.7558 Intermediate Similarity NPC161423
0.7558 Intermediate Similarity NPC58841
0.7558 Intermediate Similarity NPC227064
0.7558 Intermediate Similarity NPC321187
0.7558 Intermediate Similarity NPC329043
0.7556 Intermediate Similarity NPC168027
0.7556 Intermediate Similarity NPC185936
0.7553 Intermediate Similarity NPC112167
0.7532 Intermediate Similarity NPC136813
0.7531 Intermediate Similarity NPC216791
0.7531 Intermediate Similarity NPC469669
0.7531 Intermediate Similarity NPC475771
0.7531 Intermediate Similarity NPC469678
0.7528 Intermediate Similarity NPC477943
0.7528 Intermediate Similarity NPC186688
0.7528 Intermediate Similarity NPC477215
0.7528 Intermediate Similarity NPC476388
0.75 Intermediate Similarity NPC92909
0.75 Intermediate Similarity NPC310608
0.75 Intermediate Similarity NPC58063
0.75 Intermediate Similarity NPC93778
0.75 Intermediate Similarity NPC30675
0.75 Intermediate Similarity NPC470839
0.75 Intermediate Similarity NPC472478
0.75 Intermediate Similarity NPC107783
0.75 Intermediate Similarity NPC136548
0.75 Intermediate Similarity NPC183422
0.75 Intermediate Similarity NPC475740
0.7473 Intermediate Similarity NPC472930
0.7473 Intermediate Similarity NPC477520
0.7473 Intermediate Similarity NPC69454
0.7471 Intermediate Similarity NPC470574
0.747 Intermediate Similarity NPC474056
0.747 Intermediate Similarity NPC321180
0.747 Intermediate Similarity NPC475994
0.747 Intermediate Similarity NPC59436
0.7468 Intermediate Similarity NPC280256
0.7444 Intermediate Similarity NPC126993
0.7442 Intermediate Similarity NPC1761
0.7442 Intermediate Similarity NPC65350
0.7442 Intermediate Similarity NPC64600
0.7442 Intermediate Similarity NPC52609
0.7439 Intermediate Similarity NPC263582
0.7436 Intermediate Similarity NPC469688
0.7419 Intermediate Similarity NPC471039
0.7416 Intermediate Similarity NPC474854
0.7416 Intermediate Similarity NPC471722
0.7416 Intermediate Similarity NPC476704
0.7416 Intermediate Similarity NPC474925
0.7412 Intermediate Similarity NPC90055
0.7412 Intermediate Similarity NPC119229
0.7391 Intermediate Similarity NPC471040
0.7391 Intermediate Similarity NPC298919
0.7391 Intermediate Similarity NPC90453
0.7386 Intermediate Similarity NPC118648
0.7386 Intermediate Similarity NPC475022
0.7386 Intermediate Similarity NPC183736
0.7386 Intermediate Similarity NPC6247
0.7386 Intermediate Similarity NPC222613
0.7386 Intermediate Similarity NPC72133
0.7381 Intermediate Similarity NPC308038
0.7381 Intermediate Similarity NPC469690
0.7381 Intermediate Similarity NPC472490
0.7381 Intermediate Similarity NPC470239
0.7381 Intermediate Similarity NPC470244
0.7381 Intermediate Similarity NPC152061
0.7363 Intermediate Similarity NPC476187
0.7363 Intermediate Similarity NPC19114
0.7363 Intermediate Similarity NPC272746
0.7363 Intermediate Similarity NPC63748
0.7356 Intermediate Similarity NPC221758
0.7356 Intermediate Similarity NPC472265
0.7356 Intermediate Similarity NPC472957
0.7356 Intermediate Similarity NPC82902
0.7356 Intermediate Similarity NPC472958
0.7356 Intermediate Similarity NPC165064
0.7356 Intermediate Similarity NPC165287
0.7356 Intermediate Similarity NPC475796
0.7356 Intermediate Similarity NPC59453
0.7349 Intermediate Similarity NPC470428
0.7342 Intermediate Similarity NPC261398
0.7342 Intermediate Similarity NPC469914
0.7342 Intermediate Similarity NPC469677
0.7333 Intermediate Similarity NPC1015
0.7333 Intermediate Similarity NPC260573
0.7333 Intermediate Similarity NPC309603
0.7333 Intermediate Similarity NPC26959
0.7333 Intermediate Similarity NPC268406
0.7333 Intermediate Similarity NPC119416
0.7333 Intermediate Similarity NPC31985
0.7333 Intermediate Similarity NPC117405
0.7333 Intermediate Similarity NPC52198
0.7333 Intermediate Similarity NPC473999
0.7326 Intermediate Similarity NPC470813
0.7326 Intermediate Similarity NPC151519
0.7312 Intermediate Similarity NPC259286
0.7312 Intermediate Similarity NPC472932
0.7312 Intermediate Similarity NPC279313
0.7303 Intermediate Similarity NPC89747
0.7303 Intermediate Similarity NPC141292
0.7303 Intermediate Similarity NPC287079
0.7303 Intermediate Similarity NPC475772
0.7303 Intermediate Similarity NPC237540
0.7294 Intermediate Similarity NPC172013
0.7294 Intermediate Similarity NPC306095
0.7294 Intermediate Similarity NPC471514
0.7294 Intermediate Similarity NPC164999
0.7292 Intermediate Similarity NPC195192
0.7292 Intermediate Similarity NPC304738
0.7284 Intermediate Similarity NPC275098
0.7283 Intermediate Similarity NPC109414
0.7283 Intermediate Similarity NPC474736
0.7283 Intermediate Similarity NPC474807
0.7273 Intermediate Similarity NPC474083

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC181195 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
0.7753 Intermediate Similarity NPD6079 Approved
0.7727 Intermediate Similarity NPD5328 Approved
0.7609 Intermediate Similarity NPD4697 Phase 3
0.7586 Intermediate Similarity NPD5279 Phase 3
0.7558 Intermediate Similarity NPD3133 Approved
0.7558 Intermediate Similarity NPD3666 Approved
0.7558 Intermediate Similarity NPD3665 Phase 1
0.7419 Intermediate Similarity NPD5222 Approved
0.7419 Intermediate Similarity NPD5221 Approved
0.7419 Intermediate Similarity NPD5220 Clinical (unspecified phase)
0.7386 Intermediate Similarity NPD3618 Phase 1
0.7356 Intermediate Similarity NPD4786 Approved
0.734 Intermediate Similarity NPD5173 Approved
0.7326 Intermediate Similarity NPD3667 Approved
0.7262 Intermediate Similarity NPD5784 Clinical (unspecified phase)
0.7188 Intermediate Similarity NPD5285 Approved
0.7188 Intermediate Similarity NPD4696 Approved
0.7188 Intermediate Similarity NPD5286 Approved
0.7158 Intermediate Similarity NPD4755 Approved
0.7143 Intermediate Similarity NPD4753 Phase 2
0.7128 Intermediate Similarity NPD1698 Clinical (unspecified phase)
0.7126 Intermediate Similarity NPD4223 Phase 3
0.7126 Intermediate Similarity NPD4221 Approved
0.7113 Intermediate Similarity NPD5223 Approved
0.7097 Intermediate Similarity NPD4202 Approved
0.7093 Intermediate Similarity NPD5368 Approved
0.7041 Intermediate Similarity NPD5211 Phase 2
0.7041 Intermediate Similarity NPD5225 Approved
0.7041 Intermediate Similarity NPD5224 Approved
0.7041 Intermediate Similarity NPD4633 Approved
0.7041 Intermediate Similarity NPD5226 Approved
0.701 Intermediate Similarity NPD4700 Approved
0.7 Intermediate Similarity NPD5690 Phase 2
0.697 Remote Similarity NPD5175 Approved
0.697 Remote Similarity NPD5174 Approved
0.6966 Remote Similarity NPD4197 Approved
0.6962 Remote Similarity NPD7331 Phase 2
0.6947 Remote Similarity NPD4629 Approved
0.6947 Remote Similarity NPD5210 Approved
0.6932 Remote Similarity NPD6435 Approved
0.69 Remote Similarity NPD5141 Approved
0.6889 Remote Similarity NPD5363 Approved
0.6889 Remote Similarity NPD5329 Approved
0.6882 Remote Similarity NPD5785 Approved
0.6854 Remote Similarity NPD4788 Approved
0.6854 Remote Similarity NPD5362 Discontinued
0.6835 Remote Similarity NPD7341 Phase 2
0.6813 Remote Similarity NPD5280 Approved
0.6813 Remote Similarity NPD4690 Approved
0.6813 Remote Similarity NPD4688 Approved
0.6813 Remote Similarity NPD4689 Approved
0.6813 Remote Similarity NPD4693 Phase 3
0.6813 Remote Similarity NPD5205 Approved
0.6813 Remote Similarity NPD4694 Approved
0.6813 Remote Similarity NPD4138 Approved
0.68 Remote Similarity NPD4754 Approved
0.6786 Remote Similarity NPD6926 Approved
0.6786 Remote Similarity NPD6924 Approved
0.6765 Remote Similarity NPD5697 Approved
0.6705 Remote Similarity NPD4695 Discontinued
0.6699 Remote Similarity NPD6899 Approved
0.6699 Remote Similarity NPD5168 Approved
0.6699 Remote Similarity NPD5128 Approved
0.6699 Remote Similarity NPD4730 Approved
0.6699 Remote Similarity NPD6881 Approved
0.6699 Remote Similarity NPD4729 Approved
0.6699 Remote Similarity NPD6011 Approved
0.6667 Remote Similarity NPD7128 Approved
0.6667 Remote Similarity NPD5739 Approved
0.6667 Remote Similarity NPD4767 Approved
0.6667 Remote Similarity NPD3617 Approved
0.6667 Remote Similarity NPD6675 Approved
0.6667 Remote Similarity NPD4768 Approved
0.6667 Remote Similarity NPD4518 Approved
0.6667 Remote Similarity NPD6402 Approved
0.6635 Remote Similarity NPD6013 Approved
0.6635 Remote Similarity NPD6012 Approved
0.6635 Remote Similarity NPD6014 Approved
0.6633 Remote Similarity NPD6084 Phase 2
0.6633 Remote Similarity NPD6083 Phase 2
0.663 Remote Similarity NPD6684 Approved
0.663 Remote Similarity NPD7334 Approved
0.663 Remote Similarity NPD7146 Approved
0.663 Remote Similarity NPD5786 Approved
0.663 Remote Similarity NPD6409 Approved
0.663 Remote Similarity NPD3574 Clinical (unspecified phase)
0.663 Remote Similarity NPD5330 Approved
0.663 Remote Similarity NPD7521 Approved
0.6629 Remote Similarity NPD5369 Approved
0.6628 Remote Similarity NPD6933 Approved
0.6602 Remote Similarity NPD5701 Approved
0.6598 Remote Similarity NPD5695 Phase 3
0.6593 Remote Similarity NPD3668 Phase 3
0.6591 Remote Similarity NPD4195 Approved
0.6571 Remote Similarity NPD4634 Approved
0.6571 Remote Similarity NPD5250 Approved
0.6571 Remote Similarity NPD5169 Approved
0.6571 Remote Similarity NPD5247 Approved
0.6571 Remote Similarity NPD5134 Clinical (unspecified phase)
0.6571 Remote Similarity NPD5249 Phase 3
0.6571 Remote Similarity NPD7290 Approved
0.6571 Remote Similarity NPD7102 Approved
0.6571 Remote Similarity NPD6883 Approved
0.6571 Remote Similarity NPD5248 Approved
0.6571 Remote Similarity NPD5135 Approved
0.6571 Remote Similarity NPD5251 Approved
0.6562 Remote Similarity NPD6399 Phase 3
0.6556 Remote Similarity NPD4269 Approved
0.6556 Remote Similarity NPD4270 Approved
0.6538 Remote Similarity NPD7320 Approved
0.6526 Remote Similarity NPD4096 Approved
0.6522 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6512 Remote Similarity NPD7339 Approved
0.6512 Remote Similarity NPD6942 Approved
0.6509 Remote Similarity NPD5217 Approved
0.6509 Remote Similarity NPD6649 Approved
0.6509 Remote Similarity NPD6847 Approved
0.6509 Remote Similarity NPD6617 Approved
0.6509 Remote Similarity NPD5216 Approved
0.6509 Remote Similarity NPD5215 Approved
0.6509 Remote Similarity NPD5127 Approved
0.6509 Remote Similarity NPD8130 Phase 1
0.6509 Remote Similarity NPD6650 Approved
0.6509 Remote Similarity NPD6869 Approved
0.6506 Remote Similarity NPD6922 Approved
0.6506 Remote Similarity NPD6923 Approved
0.6489 Remote Similarity NPD6903 Approved
0.6489 Remote Similarity NPD5737 Approved
0.6489 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6489 Remote Similarity NPD6672 Approved
0.6484 Remote Similarity NPD5331 Approved
0.6484 Remote Similarity NPD5332 Approved
0.6476 Remote Similarity NPD6372 Approved
0.6476 Remote Similarity NPD6373 Approved
0.6458 Remote Similarity NPD7515 Phase 2
0.6458 Remote Similarity NPD5281 Approved
0.6458 Remote Similarity NPD5284 Approved
0.6458 Remote Similarity NPD6411 Approved
0.6449 Remote Similarity NPD8297 Approved
0.6449 Remote Similarity NPD6882 Approved
0.6444 Remote Similarity NPD4790 Discontinued
0.6437 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6429 Remote Similarity NPD4747 Approved
0.6429 Remote Similarity NPD7144 Approved
0.6429 Remote Similarity NPD7143 Approved
0.6429 Remote Similarity NPD4691 Approved
0.6404 Remote Similarity NPD6929 Approved
0.64 Remote Similarity NPD5696 Approved
0.6389 Remote Similarity NPD4632 Approved
0.6374 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6355 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6353 Remote Similarity NPD7150 Approved
0.6353 Remote Similarity NPD5276 Approved
0.6353 Remote Similarity NPD7151 Approved
0.6353 Remote Similarity NPD7152 Approved
0.6344 Remote Similarity NPD1696 Phase 3
0.6344 Remote Similarity NPD1694 Approved
0.6333 Remote Similarity NPD4822 Approved
0.6333 Remote Similarity NPD4820 Approved
0.6333 Remote Similarity NPD6931 Approved
0.6333 Remote Similarity NPD6930 Phase 2
0.6333 Remote Similarity NPD4821 Approved
0.6333 Remote Similarity NPD7525 Registered
0.6333 Remote Similarity NPD4819 Approved
0.6333 Remote Similarity NPD4252 Approved
0.633 Remote Similarity NPD5167 Approved
0.6327 Remote Similarity NPD5282 Discontinued
0.631 Remote Similarity NPD4137 Phase 3
0.6304 Remote Similarity NPD7154 Phase 3
0.6292 Remote Similarity NPD4268 Approved
0.6292 Remote Similarity NPD4271 Approved
0.6277 Remote Similarity NPD4519 Discontinued
0.6277 Remote Similarity NPD4623 Approved
0.6273 Remote Similarity NPD6274 Approved
0.6273 Remote Similarity NPD6868 Approved
0.6264 Remote Similarity NPD4139 Approved
0.6264 Remote Similarity NPD4692 Approved
0.6264 Remote Similarity NPD857 Phase 3
0.6262 Remote Similarity NPD6371 Approved
0.625 Remote Similarity NPD6101 Approved
0.625 Remote Similarity NPD5764 Clinical (unspecified phase)
0.625 Remote Similarity NPD1695 Approved
0.6238 Remote Similarity NPD7638 Approved
0.6224 Remote Similarity NPD5133 Approved
0.622 Remote Similarity NPD3171 Clinical (unspecified phase)
0.6216 Remote Similarity NPD6317 Approved
0.6216 Remote Similarity NPD6009 Approved
0.6207 Remote Similarity NPD4687 Approved
0.6207 Remote Similarity NPD4058 Approved
0.6207 Remote Similarity NPD5733 Approved
0.6196 Remote Similarity NPD4800 Clinical (unspecified phase)
0.618 Remote Similarity NPD5776 Phase 2
0.618 Remote Similarity NPD6925 Approved
0.618 Remote Similarity NPD6932 Approved
0.6176 Remote Similarity NPD7640 Approved
0.6176 Remote Similarity NPD7639 Approved
0.617 Remote Similarity NPD6082 Clinical (unspecified phase)
0.6162 Remote Similarity NPD7748 Approved
0.6161 Remote Similarity NPD6313 Approved
0.6161 Remote Similarity NPD6335 Approved

Structure

External Identifiers

PubChem CID   46849806
ChEMBL   CHEMBL3262199
ZINC  

Physicochemical Properties

Molecular Weight:  236.18
ALogP:  0.0696
MLogP:  2.89
XLogP:  3.291
# Rotatable Bonds:  6
Polar Surface Area:  37.3
# H-Bond Aceptor:  2
# H-Bond Donor:  1
# Rings:  2
# Heavy Atoms:  17

Download Data

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