ITCMDBv1
IngredientID 10447

Alpha-santalal

C15H22O

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Herb: 6Ingredient: 1Links: 6
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
10447
Core Entity Id
14773
Source Entity Count
1
Preferred Name
Alpha-santalal
Name En
Pubchem Id
5321103
Smiles Canonical
C/C(C=O)=C/CC[C@@]1(C)C2C[C@@H]3[C@H](C2)C31C
Molecular Formula
C15H22O
Molecular Weight
218.3400
Inchikey
SHEUEEZGXLCROM-YHYXMXQVSA-N
Inchi
InChI=1S/C15H22O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3/h5,9,11-13H,4,6-8H2,1-3H3/b10-5-
Isomeric Smiles
C/C(=C/CCC1(C2CC3C1(C3C2)C)C)/C=O
Cas Id
Ob Score
Mol Logp
3.5940
Num H Donors
0
Num H Acceptors
1
Num Rotatable Bonds
4
Drug Likeness
0.5200
Polar Surface Area
17.0700
Molecular Volume
202.0200
Alogp
3.2880

Names

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

Name
Alpha-Santalal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Alpha-santalal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alpha-santalal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Santal aldehyde
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Santal aldehyde
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Santal aldehyde
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Santal aldehyde
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
alpha-santalal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
檀香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TAN XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sanda lwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2Z)-5-{2,3-dimethyltricyclo[2.2.1.0^{2,6}]heptan-3-yl}-2-methylpent-2-enal
Role
alias
Source
HERB_v2
Preferred
No
Name
(2Z)-5-{2,3-dimethyltricyclo[2.2.1.0^{2,6}]heptan-3-yl}-2-methylpent-2-enal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enal
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:230345
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:230345
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q67879682
Role
alias
Source
HERB_v2
Preferred
No
Name
Q67879682
Role
alias
Source
itcmdb_public
Preferred
No
Name
a-Santal-10-en-12-al
Role
alias
Source
itcmdb_public
Preferred
No
Name
a-Santal-10-en-12-al
Role
alias
Source
HERB_v2
Preferred
No
Name
a-Santalal
Role
alias
Source
itcmdb_public
Preferred
No
Name
a-Santalal
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Santalal
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Santalal
Role
alias
Source
HERB_v2
Preferred
No
Name
α-santalal
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Santal aldehyde檀香TAN XIANGSanda lwood(2Z)-5-{2,3-dimethyltricyclo[2.2.1.0^{2,6}]heptan-3-yl}-2-methylpent-2-enal(Z)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enalCHEBI:230345Q67879682a-Santal-10-en-12-ala-Santalalα-santalal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN015666HBIN043055
Npass
NPC227108
Tcmid
192852332223911
Sym Map
SMIT01938SMIT17574
Tcm Id
12596882
Pub Chem
5321103
Tcmbank
TCMBANKIN003877TCMBANKIN058891
Etcm Ingredient
Santal aldehyde
Itcmdb Generated
ITX-INGREDIENT-0CEB30BF0880ITX-INGREDIENT-C1C7C31A173C

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.45281
Jx
1.68947
Jy
1.70019
Bic
0.7989
Cic
0.54718
Phi
1.97671
Sic
0.8632
Log D
3.288
Sc 0
16
Sc 1
18
Sc 2
30
Type
Other ingredients
Alog P
3.288
Chi 0
11.552
Chi 1
7.53685
Chi 2
7.48712
In Ch I
InChI=1S/C15H22O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3/h5,9,11-13H,4,6-8H2,1-3H3/b10-5-
Mol Wt
218.34
Pmi X
55.4993
Energy
83.84
Sc 3 C
12
Sc 3 P
45
Smiles
C([H])([H])([H])\C(\C([H])=O)=C([H])\C([H])([H])C([H])([H])[C@@]1(C2(C([H])([H])[H])[C@]([H])([C@@]2([H])C3([H])[H])C([H])([H])C13[H])C([H])([H])[H]CC(=CCCC1(C2CC3C1(C3C2)C)C)C=O
Zagreb
96
Chi 3 C
1.83469
Chi 3 P
7.04893
Chi V 0
10.6234
Chi V 1
6.6572
Chi V 2
6.68614
Kappa 1
11.1111
Kappa 2
3.26666
Kappa 3
1.25827
Mol Log P
3.594000000000002
Sc 3 Ch
1
Version
v1,v2
Alog P Mr
66.486
Chi 3 Ch
0.16666
Dipole X
2.5553
Dipole Y
1.68785
Dipole Z
0.0757
Iac Mean
1.12395
In Ch Ikey
SHEUEEZGXLCROM-YHYXMXQVSA-N
Is Chiral
0
Suppress
0
Tcm Name
檀香
Admet Bbb
0.589
Chi V 3 C
1.71268
Chi V 3 P
6.27485
Es Sum D O
10.551
Es Sum T N
0
E Adj Equ
223.978
E Adj Mag
354.413
Hba Count
1
Hbd Count
0
Iac Total
42.7104
Jurs Rasa
0.88618
Jurs Rncg
0.34765
Jurs Rncs
16.2408
Jurs Rpcg
1
Jurs Rpcs
27.0509
Jurs Rpsa
0.11381
Jurs Sasa
410.454
Jurs Tasa
363.738
Jurs Tpsa
46.7157
Num Atoms
16
Num Bonds
18
Num Rings
4
Shadow Xy
57.5951
Shadow Xz
48.576
Shadow Yz
31.1121
Shadow Nu
1.74524
Tcm Name2
TAN XIANG
V Adj Equ
149.984
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/7496.mol2
Reference
6
Chi V 3 Ch
0.16666
Dipole Mag
3.06335
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
10.5568
Kappa 2 Am
2.99592
Kappa 3 Am
1.13153
Num Hdonors
0
Num Chains
4
Num Rings3
1
Num Rings4
0
Num Rings5
3
Num Rings6
0
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
0
Es Sum Dds N
0
Es Sum Ds Ch
3.09
Es Sum Dss C
0.894
Es Sum S Ch3
6.936
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-356.352
Jurs Dpsa 3
33.588
Jurs Fnsa 1
0.93409
Jurs Fnsa 2
-0.80135
Jurs Fnsa 3
-0.07228
Jurs Fpsa 1
0.0659
Jurs Fpsa 2
0.00955
Jurs Fpsa 3
0.00955
Jurs Pnsa 1
383.403
Jurs Pnsa 2
-328.915
Jurs Pnsa 3
-29.6675
Jurs Ppsa 1
27.0509
Jurs Ppsa 3
3.92055
Jurs Wnsa 1
157.369
Jurs Wnsa 2
-135.005
Jurs Wnsa 3
-12.1771
Jurs Wpsa 1
11.1032
Jurs Wpsa 3
1.6092
Num Pi Bonds
0
Tcm Name En
Sanda lwood
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
5.362
Es Sum Ss Nh2
0
Es Sum Sss Ch
3.092
Es Sum Sss Nh
0
Es Sum Ssss C
1.238
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
3.288
Admet Ext Ppb
0.573112
Drug Likeness
0.52
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
2
Es Count Dss C
1
Es Count S Ch3
3
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
9
Organic Count
16
Rad Of Gyration
2.44321
Shadow Xyfrac
0.66757
Shadow Xzfrac
0.57798
Shadow Yzfrac
0.62936
Strain Energy
7.58
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
218.167
Molecular Sasa
389.635
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.111
Shadow Ylength
7.12366
Shadow Zlength
6.93942
Admet Bbb Level
1
Isomeric Smiles
C/C(=C/CCC1(C2CC3C1(C3C2)C)C)/C=O
Molecular Savol
334.202
Num Atom Classes
16
Num Bridge Bonds
9
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
0.523963
Admet Solubility
-4.336
Canonical Smiles
CC(=CCCC1(C2CC3C1(C3C2)C)C)C=O
Herb Alias Names
a-Santalala-Santal-10-en-12-alCHEBI:230345Q67879682(2Z)-5-{2,3-dimethyltricyclo[2.2.1.0^{2,6}]heptan-3-yl}-2-methylpent-2-enal(Z)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enal
Minimized Energy
76.26
Molecular Weight
218.170
Molecular Volume
202.02
Molecular Weight
218.33 g/mol218.335
Num Macro Chains
0
Molecular Formula
C15H22O
Molecular Formula
C15H22O
Molecular Formula
C15H22O
Num Rotatable Bonds
4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
16
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
4
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-4.222
Admet Ext Hepatotoxic
-9.04067
Admet Unknown Alog P98
0
Molecular Surface Area
243.13
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
0.111
Admet Ext Ppb Applicability#Md
8.71007
Fda Maximum Daily Dose (Fdamdd)
0.512
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.5247
Admet Ext Ppb Applicability#Mdpvalue
0.999169
Molecular Fractional Polar Surface Area
0.07
Admet Ext Hepatotoxic Applicability#Md
8.268
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.051349
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.801114
Quantitative Estimate Of Drug Likeness（Qed）
0.520