ITCMDBv1
IngredientID 27858

Nootkatinol

C15H22O3

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
27858
Core Entity Id
34149
Source Entity Count
1
Preferred Name
Nootkatinol
Name En
Pubchem Id
5320197
Smiles Canonical
CC(C)c1cc(O)c(=O)ccc1CCC(C)(C)O
Molecular Formula
C15H22O3
Molecular Weight
250.3380
Inchikey
UJTUBQLWXQBGKD-UHFFFAOYSA-N
Inchi
InChI=1S/C15H22O3/c1-10(2)12-9-14(17)13(16)6-5-11(12)7-8-15(3,4)18/h5-6,9-10,18H,7-8H2,1-4H3,(H,16,17)
Isomeric Smiles
CC(C)C1=CC(=O)C(=CC=C1CCC(C)(C)O)O
Cas Id
Ob Score
Mol Logp
2.5793
Num H Donors
2
Num H Acceptors
3
Num Rotatable Bonds
4
Drug Likeness
0.8630
Polar Surface Area
57.5300
Molecular Volume
225.3500
Alogp
2.6110

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Nootkatinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nootkatinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nootkatinol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
杜松果实
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DU SONG SHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Stiffleaf juniper Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

杜松果实DU SONG SHIStiffleaf juniper Fruit

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN037275
Npass
NPC26671
Tcmid
31720
Pub Chem
5320197
Tcmbank
TCMBANKIN043973

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.39214
Jx
2.99427
Jy
3.06303
Bic
0.76066
Cic
0.77777
Phi
4.65384
Sic
0.81347
Log D
2.6
Sc 0
18
Sc 1
18
Sc 2
26
Alog P
2.611
Chi 0
13.9223
Chi 1
8.20419
Chi 2
8.5349
In Ch I
InChI=1S/C15H22O3/c1-10(2)12-9-14(17)13(16)6-5-11(12)7-8-15(3,4)18/h5-6,9-10,18H,7-8H2,1-4H3,(H,16,17)
Mol Wt
250.3379999999999
Pmi X
111.331
Energy
19.31
Sc 3 C
9
Sc 3 P
27
Smiles
C1([H])=C(O[H])C(=O)C([H])=C([H])C(C([H])([H])C([H])([H])C(O[H])(C([H])([H])[H])C([H])([H])[H])=C1C([H])(C([H])([H])[H])C([H])([H])[H]
Zagreb
88
Chi 3 C
2.66814
Chi 3 P
5.33508
Chi V 0
11.5263
Chi V 1
6.28985
Chi V 2
5.67487
Kappa 1
16.0556
Kappa 2
6.43787
Kappa 3
5.26748
Mol Log P
2.579300000000002
Sc 3 Ch
0
Alog P Mr
75.807
Chi 3 Ch
0
Dipole X
-0.11418
Dipole Y
4.42792
Dipole Z
-0.91646
Iac Mean
1.28528
In Ch Ikey
UJTUBQLWXQBGKD-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
杜松果实
Admet Bbb
-0.279
Chi V 3 C
1.49093
Chi V 3 P
2.9795
Es Sum D O
11.447
Es Sum T N
0
E Adj Equ
205.899
E Adj Mag
296.423
Hba Count
1
Hbd Count
1
Iac Total
51.4114
Jurs Rasa
0.69417
Jurs Rncg
0.26632
Jurs Rncs
10.5013
Jurs Rpcg
0.53787
Jurs Rpcs
4.15718
Jurs Rpsa
0.30582
Jurs Sasa
446.397
Jurs Tasa
309.878
Jurs Tpsa
136.519
Num Atoms
18
Num Bonds
18
Num Rings
1
Shadow Xy
71.3474
Shadow Xz
44.4327
Shadow Yz
33.8561
Shadow Nu
2.23993
Tcm Name2
DU SONG SHI
V Adj Equ
163.056
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/6355.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
4.52321
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
19.368
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.8695
Kappa 2 Am
5.63363
Kappa 3 Am
4.54702
Num Hdonors
2
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
1
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.691
Es Sum Dss C
1.378
Es Sum S Ch3
7.572
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-414.515
Jurs Dpsa 3
58.9678
Jurs Fnsa 1
0.96429
Jurs Fnsa 2
-1.41365
Jurs Fnsa 3
-0.12631
Jurs Fpsa 1
0.0357
Jurs Fpsa 2
0.0138
Jurs Fpsa 3
0.00579
Jurs Pnsa 1
430.456
Jurs Pnsa 2
-631.047
Jurs Pnsa 3
-56.3817
Jurs Ppsa 1
15.9407
Jurs Ppsa 3
2.58614
Jurs Wnsa 1
192.154
Jurs Wnsa 2
-281.697
Jurs Wnsa 3
-25.1686
Jurs Wpsa 1
7.11588
Jurs Wpsa 3
1.15444
Num Pi Bonds
0
Tcm Name En
Stiffleaf juniper Fruit
Admet Psa 2 D
58.931
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
2
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.301
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.221
Es Sum Sss Nh
0
Es Sum Ssss C
-0.732
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
2
Admet Alog P98
2.611
Admet Ext Ppb
-1.10528
Drug Likeness
0.863
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
3
Es Count Dss C
4
Es Count S Ch3
4
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
7
Organic Count
18
Rad Of Gyration
2.38168
Shadow Xyfrac
0.63768
Shadow Xzfrac
0.64455
Shadow Yzfrac
0.67779
Strain Energy
6.63
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
250.157
Molecular Sasa
453.175
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.4262
Shadow Ylength
9.00401
Shadow Zlength
5.54756
Admet Bbb Level
2
Isomeric Smiles
CC(C)C1=CC(=O)C(=CC=C1CCC(C)(C)O)O
Molecular Savol
392.117
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.88171
Admet Solubility
-2.477
Canonical Smiles
CC(C)C1=CC(=O)C(=CC=C1CCC(C)(C)O)O
Minimized Energy
12.68
Molecular Volume
225.35
Molecular Weight
250.333
Num Macro Chains
0
Molecular Formula
C15H22O3
Molecular Formula
C15H22O3
Num Rotatable Bonds
4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
18
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
114.494
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.414
Admet Ext Hepatotoxic
-3.38938
Admet Unknown Alog P98
0
Molecular Surface Area
297.79
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
57.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.252
Admet Ext Ppb Applicability#Md
9.56752
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.16072
Admet Ext Ppb Applicability#Mdpvalue
0.971927
Molecular Fractional Polar Surface Area
0.193
Admet Ext Hepatotoxic Applicability#Md
10.0478
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.716871
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.081126