ITCMDBv1
IngredientID 48509

(-)-Selina-3,11-dian-14-al

C15H22O

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 1Ingredient: 1Target: 9Links: 19
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
48509
Core Entity Id
91520
Source Entity Count
1
Preferred Name
(-)-Selina-3,11-dian-14-al
Name En
Pubchem Id
163075085
Smiles Canonical
C=C(C)[C@H]1CC[C@@]2(C)CCC=C(C=O)[C@H]2C1
Molecular Formula
C15H22O
Molecular Weight
218.3350
Inchikey
HAGXJRWOGHAEIY-NWANDNLSSA-N
Inchi
InChI=1S/C15H22O/c1-11(2)12-6-8-15(3)7-4-5-13(10-16)14(15)9-12/h5,10,12,14H,1,4,6-9H2,2-3H3/t12-,14+,15+/m0/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
3.9180
Num H Donors
0
Num H Acceptors
1
Num Rotatable Bonds
2
Drug Likeness
Polar Surface Area
17.0700
Molecular Volume
203.7400
Alogp
3.9180

Names

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

Name
(-)-Selina-3,11-dian-14-al
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-Selina-3,11-dian-14-al
Role
preferred
Source
TCMBank
Preferred
Yes
Name
沉香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHEN XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
EagIewood
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

沉香CHEN XIANGEagIewood

Cross References

Trusted external identifiers retained for this final record.

Tcmbank
TCMBANKIN028657
Etcm Ingredient
(-)-Selina-3,11-dian-14-al
Itcmdb Generated
ITX-INGREDIENT-1FE8B8DF37D0ITX-INGREDIENT-A837C2B40F95

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.625
Jx
2.22369
Jy
2.24071
Bic
0.83874
Cic
0.375
Phi
3.04953
Sic
0.90625
Log D
3.918
Sc 0
16
Sc 1
17
Sc 2
25
Alog P
3.918
Chi 0
11.7591
Chi 1
7.56549
Chi 2
7.09955
Pmi X
88.261
Energy
20.43
Sc 3 C
8
Sc 3 P
33
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])C2([H])[H])[C@@]2([H])C(C(=O)[H])=C1[H]
Zagreb
84
Chi 3 C
1.5871
Chi 3 P
5.89712
Chi V 0
10.4603
Chi V 1
6.37273
Chi V 2
5.88491
Kappa 1
12.4567
Kappa 2
4.70399
Kappa 3
2.33976
Sc 3 Ch
0
Alog P Mr
68.244
Chi 3 Ch
0
Dipole X
0.77444
Dipole Y
2.62085
Dipole Z
0.97269
Iac Mean
1.12395
Is Chiral
0
Tcm Name
沉香
Admet Bbb
0.783
Chi V 3 C
1.34933
Chi V 3 P
4.75626
Es Sum D O
11.142
Es Sum T N
0
E Adj Equ
192.054
E Adj Mag
282.193
Hba Count
1
Hbd Count
0
Iac Total
42.7104
Jurs Rasa
0.87853
Jurs Rncg
0.3217
Jurs Rncs
15.3732
Jurs Rpcg
1
Jurs Rpcs
30.9154
Jurs Rpsa
0.12146
Jurs Sasa
393.411
Jurs Tasa
345.624
Jurs Tpsa
47.7872
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
57.5193
Shadow Xz
44.5631
Shadow Yz
34.487
Shadow Nu
1.8281
Tcm Name2
CHEN XIANG
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/7630.mol2
Reference
13
Chi V 3 Ch
0
Dipole Mag
2.90082
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
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.63
Kappa 2 Am
4.1954
Kappa 3 Am
2.03266
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
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
4.082
Es Sum Dds N
0
Es Sum Ds Ch
3.239
Es Sum Dss C
2.345
Es Sum S Ch3
4.489
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-331.58
Jurs Dpsa 3
36.3072
Jurs Fnsa 1
0.92141
Jurs Fnsa 2
-0.85417
Jurs Fnsa 3
-0.08086
Jurs Fpsa 1
0.07858
Jurs Fpsa 2
0.01143
Jurs Fpsa 3
0.01143
Jurs Pnsa 1
362.496
Jurs Pnsa 2
-336.039
Jurs Pnsa 3
-31.8085
Jurs Ppsa 1
30.9154
Jurs Ppsa 3
4.49873
Jurs Wnsa 1
142.61
Jurs Wnsa 2
-132.201
Jurs Wnsa 3
-12.5138
Jurs Wpsa 1
12.1624
Jurs Wpsa 3
1.76985
Num Pi Bonds
0
Tcm Name En
EagIewood
Admet Psa 2 D
17.3
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
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
5.974
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.105
Es Sum Sss Nh
0
Es Sum Ssss C
0.371
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
3.918
Admet Ext Ppb
1.31332
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
1
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
2
Es Count S Ch3
2
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 Fragments
1
Num Hydrogens
22
Num Ring Bonds
11
Organic Count
16
Rad Of Gyration
2.03121
Shadow Xyfrac
0.67361
Shadow Xzfrac
0.69938
Shadow Yzfrac
0.73833
Strain Energy
5.21
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
218.167
Molecular Sasa
420.101
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.7927
Shadow Ylength
7.91176
Shadow Zlength
5.90377
Admet Bbb Level
0
Molecular Savol
361.67
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
0.524338
Admet Solubility
-4.828
Minimized Energy
15.22
Molecular Weight
218.170
Molecular Volume
203.74
Molecular Weight
218.335
Num Macro Chains
0
Molecular Formula
C15H22O
Molecular Formula
C15H22O
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
16
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.221
Admet Ext Hepatotoxic
-9.35237
Admet Unknown Alog P98
0
Molecular Surface Area
254.5
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
17.07
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.103
Admet Ext Ppb Applicability#Md
9.1156
Fda Maximum Daily Dose (Fdamdd)
0.961
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.7574
Admet Ext Ppb Applicability#Mdpvalue
0.994667
Molecular Fractional Polar Surface Area
0.067
Admet Ext Hepatotoxic Applicability#Md
8.55729
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.034372
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.678391
Quantitative Estimate Of Drug Likeness（Qed）
0.507