Relationship Network
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Herb: 2Ingredient: 1Target: 8Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33034
- Core Entity Id
- 39910
- Source Entity Count
- 1
- Preferred Name
- (?)-selina-3,11-dien-14-al
- Name En
- Pubchem Id
- 22212096
- Smiles Canonical
- CC(=C)C1CCC2(CCC=C(C2C1)C=O)C
- Molecular Formula
- C15H22O
- Molecular Weight
- 218.3400
- Inchikey
- HAGXJRWOGHAEIY-VHDGCEQUSA-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-/m1/s1
- Isomeric Smiles
- CC(=C)[C@@H]1CC[C@]2(CCC=C([C@@H]2C1)C=O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.9042
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5070
- Polar Surface Area
- 17.0700
- Molecular Volume
- 200.9900
- Alogp
- 3.9180
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-selina-3,11-dien-14-al
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(?)-selina-3,11-dien-14-al
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(?)-selina-3,11-dien-14-al
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(−)-Selina-3,11-Dien-14-Al
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(−)-Selina-3,11-dien-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
Eaglewood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Aquilaria agallocha
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3,11-eudesmadien-15-al
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
HAGXJRWOGHAEIY-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-selina-3,11-dien-14-al(−)-Selina-3,11-Dien-14-Al沉香CHEN XIANGEaglewoodAquilaria agallocha5.理气药(22-22)qi-regulating medicinal3,11-eudesmadien-15-alHAGXJRWOGHAEIY-UHFFFAOYSA-N
Cross References
Trusted external identifiers retained for this final record.
Cas
150034-03-0
Herb
HBIN043646HBIN006911
Npass
NPC63965NPC319258
Tcmid
19662
Sym Map
SMIT17653
Tcm Id
8462
Pub Chem
22212096529456
Tcmbank
TCMBANKIN009398TCMBANKIN016122TCMBANKIN034293TCMBANKIN004025
Etcm Ingredient
(-)-selina-3,11-dien-14-al
Itcmdb Generated
ITX-INGREDIENT-9A59B7C88068ITX-INGREDIENT-A898C21182ECITX-INGREDIENT-D6F96404B07C
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
Type
Other ingredients
Alog P
3.918
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/h5,10,12,14H,1,4,6-9H2,2-3H3/t12-,14+,15-/m1/s1
Mol Wt
218.34
Pmi X
88.9168
Energy
3.56
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])[H])=C([H])[H])C2([H])[H])[C@]2([H])C(C([H])=O)=C1[H]
Zagreb
84
37 Flag
37
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
C Count
15
Kappa 1
12.4567
Kappa 2
4.70399
Kappa 3
2.33976
Mol Log P
3.904200000000003
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1
Alog P Mr
68.244
Chi 3 Ch
0
Dipole X
0.5971
Dipole Y
2.49144
Dipole Z
-0.2063
Iac Mean
1.12395
In Ch Ikey
HAGXJRWOGHAEIY-VHDGCEQUSA-N
Is Chiral
0
Suppress
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
0.87699
Jurs Rncg
0.3217
Jurs Rncs
15.4422
Jurs Rpcg
1
Jurs Rpcs
26.8094
Jurs Rpsa
0.123
Jurs Sasa
390.244
Jurs Tasa
342.243
Jurs Tpsa
48.0015
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
61.7206
Shadow Xz
38.9155
Shadow Yz
29.6828
Shadow Nu
1.95544
Tcm Name2
CHEN XIANG
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/2007_3d_all/19677.mol2
Reference
13
Chi V 3 Ch
0
Dipole Mag
2.57029
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
4.082
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
-336.625
Jurs Dpsa 3
35.7972
Jurs Fnsa 1
0.9313
Jurs Fnsa 2
-0.86333
Jurs Fnsa 3
-0.08174
Jurs Fpsa 1
0.06869
Jurs Fpsa 2
0.00999
Jurs Fpsa 3
0.00999
Jurs Pnsa 1
363.435
Jurs Pnsa 2
-336.909
Jurs Pnsa 3
-31.8959
Jurs Ppsa 1
26.8094
Jurs Ppsa 3
3.90124
Jurs Wnsa 1
141.828
Jurs Wnsa 2
-131.477
Jurs Wnsa 3
-12.4472
Jurs Wpsa 1
10.4622
Jurs Wpsa 3
1.52243
Num Pi Bonds
0
Tcm Name En
Eaglewood
Level1 Name
5.理气药(22-22)
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
Drug Likeness
0.507
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 Hacceptors
1
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
11
Organic Count
16
Rad Of Gyration
2.06678
Shadow Xyfrac
0.68268
Shadow Xzfrac
0.6487
Shadow Yzfrac
0.642
Strain Energy
1.36
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
10.8308
Shadow Ylength
8.34736
Shadow Zlength
5.5388
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
0
Isomeric Smiles
CC(=C)[C@@H]1CC[C@]2(CCC=C([C@@H]2C1)C=O)C
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
Canonical Smiles
CC(=C)C1CCC2(CCC=C(C2C1)C=O)C
Minimized Energy
2.2
Molecular Weight
218.170
Molecular Volume
200.99
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
-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)
0.949
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