ITCMDBv1
IngredientID 10496

Alpha-ylangene

C15H24

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Herb: 9Ingredient: 1Links: 9
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
10496
Core Entity Id
14827
Source Entity Count
1
Preferred Name
Alpha-ylangene
Name En
Pubchem Id
101607926
Smiles Canonical
CC1=CC[C@H]2[C@H]3[C@@H]1[C@]2(C)CC[C@H]3C(C)C
Molecular Formula
C15H24
Molecular Weight
204.3570
Inchikey
VLXDPFLIRFYIME-MWHZVNNOSA-N
Inchi
InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11?,12?,13?,14?,15-/m0/s1
Isomeric Smiles
CC1=CCC2C3C1[C@]2(CCC3C(C)C)C
Cas Id
Ob Score
Mol Logp
4.2709
Num H Donors
0
Num H Acceptors
0
Num Rotatable Bonds
1
Drug Likeness
0.5590
Polar Surface Area
0.0000
Molecular Volume
200.3100
Alogp
4.1680

Names

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

Name
Alpha-Ylangene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Alpha-Ylangene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Alpha-ylangene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alpha-ylangene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
alpha-Ylangene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
alpha-ylangene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CI GUI;YI LAN ;Betula sp
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Prickly juniper ;Fragrant Gananga
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S)-1,3-dimethyl-8-propan-2-yltricyclo[4.4.0.02,7]dec-3-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S)-1,3-dimethyl-8-propan-2-yltricyclo[4.4.0.02,7]dec-3-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
C09749
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09749
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:10341
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:10341
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Ylangene
Role
alias
Source
SymMap_v2
Preferred
No
Name
alpha-Ylangene
Role
alias
Source
TCMBank
Preferred
No
Name
α-ylangene
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

CI GUI;YI LAN ;Betula spPrickly juniper ;Fragrant Gananga(1S)-1,3-dimethyl-8-propan-2-yltricyclo[4.4.0.02,7]dec-3-eneC09749CHEBI:10341α-ylangene

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN015745
Tcmid
2290423748
Sym Map
SMIT01877
Tcm Id
157566857
Pub Chem
10160792625243882442409
Tcmbank
TCMBANKIN026807TCMBANKIN057615
Etcm Ingredient
alpha-Ylangene
Itcmdb Generated
ITX-INGREDIENT-BE97ECAE28C4ITX-INGREDIENT-D293086E7C4C

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.64022
Jx
1.94774
Jy
1.94774
Bic
0.87297
Cic
0.26666
Phi
1.91858
Sic
0.93174
Log D
4.168
Sc 0
15
Sc 1
17
Sc 2
28
Type
Other ingredients
Alog P
4.168
Chi 0
10.7925
Chi 1
7.05436
Chi 2
7.21662
In Ch I
InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11?,12?,13?,14?,15-/m0/s1
Mol Wt
204.357
Pmi X
66.591
Energy
48.23
Sc 3 C
10
Sc 3 P
43
Smiles
C([H])([H])([H])C([H])([C@@]1([H])[C@]([H])([C@@]2([H])C(C([H])([H])[H])=C([H])C3([H])[H])[C@@]3([H])[C@@]2(C([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])[H]CC1=CCC2C3C1C2(CCC3C(C)C)C
Zagreb
90
Chi 3 C
1.72307
Chi 3 P
6.40093
Chi V 0
10.5854
Chi V 1
6.72103
Chi V 2
6.79772
Kappa 1
10.173
Kappa 2
3.01785
Kappa 3
1.09031
Mol Log P
4.270900000000004
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
65.767
Chi 3 Ch
0
Dipole X
0
Dipole Y
0
Dipole Z
0
Iac Mean
0.96123
In Ch Ikey
VLXDPFLIRFYIME-MWHZVNNOSA-N
Is Chiral
0
Suppress
0
Tcm Name
刺桧
Admet Bbb
1.134
Chi V 3 C
1.64114
Chi V 3 P
5.9584
Es Sum D O
0
Es Sum T N
0
E Adj Equ
204.986
E Adj Mag
325.212
Hba Count
0
Hbd Count
0
Iac Total
37.4882
Jurs Rasa
1
Jurs Rncg
0.12463
Jurs Rncs
3.31133
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
375.815
Jurs Tasa
375.815
Jurs Tpsa
0
Num Atoms
15
Num Bonds
17
Num Rings
3
Shadow Xy
51.6212
Shadow Xz
44.0951
Shadow Yz
34.0045
Shadow Nu
1.58334
Tcm Name2
CI GUI;YI LAN ;Betula sp
V Adj Equ
137.838
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/9076.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
0
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
9.93024
Kappa 2 Am
2.89809
Kappa 3 Am
1.0367
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
1
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
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
2.524
Es Sum Dss C
1.718
Es Sum S Ch3
9.806
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-375.815
Jurs Dpsa 3
19.4813
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.68143
Jurs Fnsa 3
-0.05184
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
375.815
Jurs Pnsa 2
-256.091
Jurs Pnsa 3
-19.4813
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
141.237
Jurs Wnsa 2
-96.2429
Jurs Wnsa 3
-7.32137
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Prickly juniper ;Fragrant Gananga
Admet Psa 2 D
0
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
4.373
Es Sum Ss Nh2
0
Es Sum Sss Ch
4.957
Es Sum Sss Nh
0
Es Sum Ssss C
0.703
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
4.168
Admet Ext Ppb
2.41402
Drug Likeness
0.559
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
1
Es Count Dss C
1
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
0
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
12
Organic Count
15
Rad Of Gyration
1.68315
Shadow Xyfrac
0.63596
Shadow Xzfrac
0.60457
Shadow Yzfrac
0.66331
Strain Energy
3.78
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
204.188
Molecular Sasa
383.75
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.7463
Shadow Ylength
7.5533
Shadow Zlength
6.78705
Admet Bbb Level
0
Isomeric Smiles
CC1=CCC2C3C1[C@]2(CCC3C(C)C)C
Molecular Savol
325.333
Num Atom Classes
14
Num Bridge Bonds
12
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.857659
Admet Solubility
-5.318
Canonical Smiles
CC1=CCC2C3C1C2(CCC3C(C)C)C
Herb Alias Names
(1S)-1,3-dimethyl-8-propan-2-yltricyclo[4.4.0.02,7]dec-3-eneCHEBI:10341C09749
Minimized Energy
44.45
Molecular Weight
204.190
Molecular Volume
200.31
Molecular Weight
204.35 g/mol204.351
Molecule Formula
C15H24
Num Macro Chains
0
Molecular Formula
C15H24
Molecular Formula
C15H24
Molecular Formula
C15H24
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
15
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
0
Num Bridge Head Atoms
4
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.907
Admet Ext Hepatotoxic
-4.86958
Admet Unknown Alog P98
0
Molecular Surface Area
231.36
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
0
Molecular Polar Surface Area
0
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0
Admet Ext Ppb Applicability#Md
8.23961
Fda Maximum Daily Dose (Fdamdd)
0.024
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.7191
Admet Ext Ppb Applicability#Mdpvalue
0.999941
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
7.6923
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.036777
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.948407
Quantitative Estimate Of Drug Likeness（Qed）
0.559