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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34664
- Core Entity Id
- 41721
- Source Entity Count
- 1
- Preferred Name
- Taxodine
- Name En
- Pubchem Id
- 5321711
- Smiles Canonical
- COC1CC=C2CCN3C2(C1)C4=CC(=C(C=C4CCC3)OC)O
- Molecular Formula
- C19H25NO3
- Molecular Weight
- 315.4130
- Inchikey
- JKBKYSIMIARAEZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H25NO3/c1-22-15-6-5-14-7-9-20-8-3-4-13-10-18(23-2)17(21)11-16(13)19(14,20)12-15/h5,10-11,15,21H,3-4,6-9,12H2,1-2H3
- Isomeric Smiles
- COC1CC=C2CCN3C2(C1)C4=CC(=C(C=C4CCC3)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 2.9832
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8520
- Polar Surface Area
- 41.9300
- Molecular Volume
- 269.5900
- Alogp
- 2.6630
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Taxodine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Taxodine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Taxodine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
taxodine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045702
Npass
NPC239326
Tcmid
20792
Pub Chem
5321711
Tcmbank
TCMBANKIN043810
Etcm Ingredient
Taxodine
Itcmdb Generated
ITX-INGREDIENT-4B59FC2DB5E4
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.08878
Jx
1.86872
Jy
1.93549
Bic
0.83327
Cic
0.43478
Phi
3.80506
Sic
0.90388
Log D
2.384
Sc 0
23
Sc 1
26
Sc 2
39
Alog P
2.663
Chi 0
16.0267
Chi 1
11.185
Chi 2
10.0538
In Ch I
InChI=1S/C19H25NO3/c1-22-15-6-5-14-7-9-20-8-3-4-13-10-18(23-2)17(21)11-16(13)19(14,20)12-15/h5,10-11,15,21H,3-4,6-9,12H2,1-2H3
Mol Wt
315.4130000000001
Pmi X
213.61
Energy
168.37
Sc 3 C
11
Sc 3 P
59
Smiles
COC1CC=C2CCN3C2(C1)C4=CC(=C(C=C4CCC3)OC)O
Zagreb
130
Chi 3 C
1.62946
Chi 3 P
9.47391
Chi V 0
13.9701
Chi V 1
8.56477
Chi V 2
6.90898
Kappa 1
16.4674
Kappa 2
6.37869
Kappa 3
2.528
Mol Log P
2.983200000000001
Sc 3 Ch
0
Alog P Mr
91.461
Chi 3 Ch
0
Dipole X
2.12658
Dipole Y
0.34721
Dipole Z
-0.6944
Iac Mean
1.38575
In Ch Ikey
JKBKYSIMIARAEZ-UHFFFAOYSA-N
Is Chiral
0
Admet Bbb
0.004
Chi V 3 C
0.93182
Chi V 3 P
5.93009
Es Sum D O
0
Es Sum T N
0
E Adj Equ
348.78
E Adj Mag
490.261
Hba Count
2
Hbd Count
1
Iac Total
66.5163
Jurs Rasa
0.81554
Jurs Rncg
0.22433
Jurs Rncs
4.56701
Jurs Rpcg
0.24842
Jurs Rpcs
1.62005
Jurs Rpsa
0.18445
Jurs Sasa
474.436
Jurs Tasa
386.925
Jurs Tpsa
87.5109
Num Atoms
23
Num Bonds
26
Num Rings
4
Shadow Xy
73.7902
Shadow Xz
52.1812
Shadow Yz
47.947
Shadow Nu
1.85691
V Adj Equ
245.233
V Adj Mag
296.423
Mol2 Path
/TCM_database/2003_3d_all/8157.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
2.26386
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
10.394
Es Sum Ss O
11.051
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.3348
Kappa 2 Am
5.70702
Kappa 3 Am
2.20051
Num Hdonors
1
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
1
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
3.985
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.398
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.382
Es Sum Dss C
1.512
Es Sum S Ch3
3.424
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.612
Jurs Dpsa 1
-86.0618
Jurs Dpsa 3
43.7707
Jurs Fnsa 1
0.59069
Jurs Fnsa 2
-1.0031
Jurs Fnsa 3
-0.07797
Jurs Fpsa 1
0.4093
Jurs Fpsa 2
0.17266
Jurs Fpsa 3
0.01428
Jurs Pnsa 1
280.249
Jurs Pnsa 2
-475.906
Jurs Pnsa 3
-36.9917
Jurs Ppsa 1
194.187
Jurs Ppsa 3
6.779
Jurs Wnsa 1
132.96
Jurs Wnsa 2
-225.787
Jurs Wnsa 3
-17.5502
Jurs Wpsa 1
92.1293
Jurs Wpsa 3
3.2162
Num Pi Bonds
0
Admet Psa 2 D
42.028
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
1
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
7.498
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.244
Es Sum Sss Nh
0
Es Sum Ssss C
-0.089
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
2.663
Admet Ext Ppb
-1.79053
Drug Likeness
0.852
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
1
Es Count S Ch3
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
4
Num Fragments
1
Num Hydrogens
25
Num Ring Bonds
21
Organic Count
23
Rad Of Gyration
2.27599
Shadow Xyfrac
0.58343
Shadow Xzfrac
0.64613
Shadow Yzfrac
0.70396
Strain Energy
149.49
Es Count Ss Ch2
7
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
315.183
Molecular Sasa
521.121
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.2459
Shadow Ylength
10.3279
Shadow Zlength
6.59474
Admet Bbb Level
1
Isomeric Smiles
COC1CC=C2CCN3C2(C1)C4=CC(=C(C=C4CCC3)OC)O
Molecular Savol
450.534
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.20567
Admet Solubility
-4.015
Canonical Smiles
COC1CC=C2CCN3C2(C1)C4=CC(=C(C=C4CCC3)OC)O
Minimized Energy
18.88
Molecular Weight
315.180
Molecular Volume
269.59
Molecular Weight
315.407
Num Macro Chains
0
Molecular Formula
C19H25NO3
Molecular Formula
C19H25NO3
Molecular Formula
C19H25NO3
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
23
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
59.3394
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.379
Admet Ext Hepatotoxic
-4.21614
Admet Unknown Alog P98
0
Molecular Surface Area
324.9
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
41.93
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.113
Admet Ext Ppb Applicability#Md
12.8036
Fda Maximum Daily Dose (Fdamdd)
0.948
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
17.0847
Admet Ext Ppb Applicability#Mdpvalue
0.010733
Molecular Fractional Polar Surface Area
0.129
Admet Ext Hepatotoxic Applicability#Md
12.9764
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
2e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.852