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Herb: 2Ingredient: 1Target: 3Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33039
- Core Entity Id
- 39916
- Source Entity Count
- 1
- Preferred Name
- (+)-selina-4,11-dian-14-al
- Name En
- Pubchem Id
- 6431309
- Smiles Canonical
- C=C(C)[C@@H]1CC[C@@]2(C)CCCC(C=O)=C2C1
- Molecular Formula
- C15H22O
- Molecular Weight
- 218.3400
- Inchikey
- VNYQZKHAWVXJCR-IUODEOHRSA-N
- Inchi
- InChI=1S/C15H22O/c1-11(2)12-6-8-15(3)7-4-5-13(10-16)14(15)9-12/h10,12H,1,4-9H2,2-3H3/t12-,15-/m1/s1
- Isomeric Smiles
- CC(=C)[C@@H]1CC[C@]2(CCCC(=C2C1)C=O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.0483
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5050
- Polar Surface Area
- 17.0700
- Molecular Volume
- 203.3900
- Alogp
- 4.1130
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-Selina-4,11-Dian-14-Al
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(+)-Selina-4,11-dian-14-al
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(+)-Selina-4,11-dian-14-al
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-selina-4,11-dian-14-al
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-selina-4,11-dian-14-al
Role
preferred
Source
itcmdb_public
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
Name
3-(1,3-Benzodioxol-5-yl)-4-[(2-ethyl-1-piperidinyl)carbonyl]quinoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(1,3-Benzodioxol-5-yl)-4-[(2-ethyl-1-piperidinyl)carbonyl]quinoline
Role
alias
Source
HERB_v2
Preferred
No
Name
Selina-4,11-dien-14-al
Role
alias
Source
itcmdb_public
Preferred
No
Name
Selina-4,11-dien-14-al
Role
alias
Source
HERB_v2
Preferred
No
Name
VNYQZKHAWVXJCR-IUODEOHRSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
VNYQZKHAWVXJCR-IUODEOHRSA-N
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
沉香CHEN XIANGEagIewood3-(1,3-Benzodioxol-5-yl)-4-[(2-ethyl-1-piperidinyl)carbonyl]quinolineSelina-4,11-dien-14-alVNYQZKHAWVXJCR-IUODEOHRSA-N
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043652
Npass
NPC232957
Tcmid
1966325308
Sym Map
SMIT17654SMIT18826
Pub Chem
6431309
Tcmbank
TCMBANKIN034306
Etcm Ingredient
(+)-Selina-4,11-dian-14-al
Itcmdb Generated
ITX-INGREDIENT-6EC4BD31FD9DITX-INGREDIENT-E1963603BB9F
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.57781
Jx
2.30941
Jy
2.3278
Bic
0.82782
Cic
0.42218
Phi
3.04953
Sic
0.89445
Log D
4.113
Sc 0
16
Sc 1
17
Sc 2
25
Type
Other ingredients
Alog P
4.113
Chi 0
11.7591
Chi 1
7.56549
Chi 2
7.09955
In Ch I
InChI=1S/C15H22O/c1-11(2)12-6-8-15(3)7-4-5-13(10-16)14(15)9-12/h10,12H,1,4-9H2,2-3H3/t12-,15-/m1/s1
Mol Wt
218.34
Pmi X
90.2186
Energy
5.2
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])C2=C(C(=O)[H])C1([H])[H]
Zagreb
84
Chi 3 C
1.5871
Chi 3 P
5.89712
Chi V 0
10.5127
Chi V 1
6.39731
Chi V 2
5.82193
Kappa 1
12.4567
Kappa 2
4.70399
Kappa 3
2.33976
Mol Log P
4.048300000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
67.977
Chi 3 Ch
0
Dipole X
0.60093
Dipole Y
2.43445
Dipole Z
-0.06061
Iac Mean
1.12395
In Ch Ikey
VNYQZKHAWVXJCR-IUODEOHRSA-N
Is Chiral
0
Suppress
0
Tcm Name
沉香
Admet Bbb
0.844
Chi V 3 C
1.26746
Chi V 3 P
4.62512
Es Sum D O
11.153
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
0.87896
Jurs Rncg
0.33193
Jurs Rncs
15.7198
Jurs Rpcg
1
Jurs Rpcs
27.0509
Jurs Rpsa
0.12103
Jurs Sasa
391.292
Jurs Tasa
343.933
Jurs Tpsa
47.3586
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
61.7774
Shadow Xz
39.2074
Shadow Yz
30.1266
Shadow Nu
1.93347
Tcm Name2
CHEN XIANG
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/7631.mol2
Reference
13
Chi V 3 Ch
0
Dipole Mag
2.50826
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 Hdonors
0
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
4.079
Es Sum Dds N
0
Es Sum Ds Ch
1.104
Es Sum Dss C
3.831
Es Sum S Ch3
4.469
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-337.19
Jurs Dpsa 3
34.6075
Jurs Fnsa 1
0.93086
Jurs Fnsa 2
-0.83634
Jurs Fnsa 3
-0.07839
Jurs Fpsa 1
0.06913
Jurs Fpsa 2
0.01005
Jurs Fpsa 3
0.01005
Jurs Pnsa 1
364.241
Jurs Pnsa 2
-327.25
Jurs Pnsa 3
-30.6713
Jurs Ppsa 1
27.0509
Jurs Ppsa 3
3.93614
Jurs Wnsa 1
142.525
Jurs Wnsa 2
-128.05
Jurs Wnsa 3
-12.0014
Jurs Wpsa 1
10.5848
Jurs Wpsa 3
1.54018
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
7.018
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.607
Es Sum Sss Nh
0
Es Sum Ssss C
0.319
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
4.113
Admet Ext Ppb
1.23947
Drug Likeness
0.505
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
1
Es Count Dss C
3
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 Hacceptors
1
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
11
Organic Count
16
Rad Of Gyration
2.06655
Shadow Xyfrac
0.68528
Shadow Xzfrac
0.64576
Shadow Yzfrac
0.64614
Strain Energy
1.57
Es Count Ss Ch2
6
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
218.167
Molecular Sasa
422.258
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.8347
Shadow Ylength
8.32042
Shadow Zlength
5.60372
Admet Bbb Level
0
Isomeric Smiles
CC(=C)[C@@H]1CC[C@]2(CCCC(=C2C1)C=O)C
Molecular Savol
362.655
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
0.023729
Admet Solubility
-4.998
Canonical Smiles
CC(=C)C1CCC2(CCCC(=C2C1)C=O)C
Herb Alias Names
Selina-4,11-dien-14-alVNYQZKHAWVXJCR-IUODEOHRSA-N3-(1,3-Benzodioxol-5-yl)-4-[(2-ethyl-1-piperidinyl)carbonyl]quinoline
Minimized Energy
3.63
Molecular Weight
218.170
Molecular Volume
203.39
Molecular Weight
218.335
Num Macro Chains
0
Molecular Formula
C15H22O
Molecular Formula
C15H22O
Molecular Formula
C15H22O
Num Rotatable Bonds
2
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
-3.983
Admet Ext Hepatotoxic
-8.52733
Admet Unknown Alog P98
0
Molecular Surface Area
255.14
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
0
Molecular Fractional Polar Sasa
0.102
Admet Ext Ppb Applicability#Md
8.98088
Fda Maximum Daily Dose (Fdamdd)
0.803
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.22426
Admet Ext Ppb Applicability#Mdpvalue
0.997006
Molecular Fractional Polar Surface Area
0.066
Admet Ext Hepatotoxic Applicability#Md
10.1673
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.311874
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.061838
Quantitative Estimate Of Drug Likeness（Qed）
0.505