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Herb: 9Ingredient: 1Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12516
- Core Entity Id
- 17080
- Source Entity Count
- 1
- Preferred Name
- Beta-santalene
- Name En
- Pubchem Id
- 10889018
- Smiles Canonical
- C=C1[C@@H]2CC[C@@H](C2)[C@@]1(C)CCC=C(C)C
- Molecular Formula
- C15H24
- Molecular Weight
- 204.3570
- Inchikey
- PGBNIHXXFQBCPU-ILXRZTDVSA-N
- Inchi
- InChI=1S/C15H24/c1-11(2)6-5-9-15(4)12(3)13-7-8-14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14+,15+/m1/s1
- Isomeric Smiles
- CC(=CCC[C@@]1([C@H]2CC[C@H](C2)C1=C)C)C
- Cas Id
- Ob Score
- 17.1180
- Mol Logp
- 4.7252
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5830
- Polar Surface Area
- 0.0000
- Molecular Volume
- 202.3600
- Alogp
- 4.7530
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Beta-Santalene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Beta-santalene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Beta-santalene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
beta-santalene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
檀香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TAN XIANG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-.beta.-Santalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-beta-Santalene
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2R,4R)-2-methyl-3-methylidene-2-(4-methylpent-3-enyl)bicyclo[2.2.1]heptane
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2R,4R)-2-methyl-3-methylidene-2-(4-methylpent-3-enyl)bicyclo[2.2.1]heptane
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S-exo)-2-methyl-3-methylene-2-(4-methyl-3-pentenyl)bicyclo[2.2.1]heptane
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S-exo)-2-methyl-3-methylene-2-(4-methyl-3-pentenyl)bicyclo[2.2.1]heptane
Role
alias
Source
itcmdb_public
Preferred
No
Name
511-59-1
Role
alias
Source
HERB_v2
Preferred
No
Name
511-59-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:10440
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:10440
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60883412
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60883412
Role
alias
Source
HERB_v2
Preferred
No
Name
RG725C564C
Role
alias
Source
itcmdb_public
Preferred
No
Name
RG725C564C
Role
alias
Source
HERB_v2
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
Aliases
Additional names normalized into the restored final schema.
檀香TAN XIANG(-)-.beta.-Santalene(-)-beta-Santalene(1S,2R,4R)-2-methyl-3-methylidene-2-(4-methylpent-3-enyl)bicyclo[2.2.1]heptane(1S-exo)-2-methyl-3-methylene-2-(4-methyl-3-pentenyl)bicyclo[2.2.1]heptane511-59-1CHEBI:10440DTXSID60883412RG725C564C5.理气药(22-22)qi-regulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018253
Npass
NPC46170
Tcmid
1928824476
Tcmsp
MOL007554
Sym Map
SMIT08964SMIT17576SMIT18624
Tcm Id
19701
Pub Chem
10889018
Tcmbank
TCMBANKIN026155
Itcmdb Generated
ITX-INGREDIENT-8834FA362975
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.13957
Jx
2.0101
Jy
2.0101
Bic
0.7529
Cic
0.76731
Phi
2.78764
Sic
0.80359
Log D
4.753
Sc 0
15
Sc 1
16
Sc 2
24
Type
Other ingredients
Alog P
4.753
Chi 0
11.052
Chi 1
7.03752
Chi 2
6.85062
In Ch I
InChI=1S/C15H24/c1-11(2)6-5-9-15(4)12(3)13-7-8-14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14+,15+/m1/s1
Mol Wt
204.357
Pmi X
43.0904
Energy
34.16
Sc 3 C
8
Sc 3 P
32
Smiles
C1([H])([H])C([H])([H])[C@@]2([H])C([H])([H])[C@]1([H])C(=C([H])[H])[C@@]2(C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H]
Zagreb
80
37 Flag
37
Chi 3 C
1.57868
Chi 3 P
5.65005
Chi V 0
10.4747
Chi V 1
6.36437
Chi V 2
5.96975
C Count
15
Kappa 1
11.4844
Kappa 2
4.10763
Kappa 3
1.96875
Mol Log P
4.725200000000005
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1
Alog P Mr
67.452
Chi 3 Ch
0
Dipole X
0
Dipole Y
0
Dipole Z
-1e-05
Iac Mean
0.96123
In Ch Ikey
PGBNIHXXFQBCPU-ILXRZTDVSA-N
Is Chiral
0
Ob Score
17.118
Suppress
0
Tcm Name
檀香
Admet Bbb
1.315
Chi V 3 C
1.30671
Chi V 3 P
4.7763
Es Sum D O
0
Es Sum T N
0
E Adj Equ
178.23
E Adj Mag
268.078
Hba Count
0
Hbd Count
0
Iac Total
37.4882
Jurs Rasa
1
Jurs Rncg
0.1321
Jurs Rncs
6.15823
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
398.277
Jurs Tasa
398.277
Jurs Tpsa
0
Num Atoms
15
Num Bonds
16
Num Rings
2
Shadow Xy
55.9086
Shadow Xz
47.9322
Shadow Yz
28.9086
Shadow Nu
1.92203
V Adj Equ
132.757
V Adj Mag
160
Mol2 Path
/TCM_database/5.理气药(22-22)/檀香/Structure/beta-santalene.mol2
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
10.9801
Kappa 2 Am
3.80822
Kappa 3 Am
1.79268
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
0
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
4.367
Es Sum Dds N
0
Es Sum Ds Ch
2.379
Es Sum Dss C
3.021
Es Sum S Ch3
6.841
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-398.277
Jurs Dpsa 3
21.205
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.74887
Jurs Fnsa 3
-0.05325
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
398.277
Jurs Pnsa 2
-298.256
Jurs Pnsa 3
-21.205
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
158.624
Jurs Wnsa 2
-118.789
Jurs Wnsa 3
-8.44547
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
TAN XIANG
Level1 Name
5.理气药(22-22)
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
6.861
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.812
Es Sum Sss Nh
0
Es Sum Ssss C
0.467
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
4.753
Admet Ext Ppb
0.938197
Drug Likeness
0.583
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
2
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
0
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
8
Organic Count
15
Rad Of Gyration
2.34878
Shadow Xyfrac
0.66122
Shadow Xzfrac
0.59884
Shadow Yzfrac
0.65714
Strain Energy
4.48
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
204.188
Molecular Sasa
411.971
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.4033
Shadow Ylength
6.81698
Shadow Zlength
6.4532
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
0
Isomeric Smiles
CC(=CCC[C@@]1([C@H]2CC[C@H](C2)C1=C)C)C
Molecular Savol
350.705
Num Atom Classes
14
Num Bridge Bonds
8
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.001566
Admet Solubility
-5.386
Canonical Smiles
CC(=CCCC1(C2CCC(C2)C1=C)C)C
Herb Alias Names
(-)-beta-Santalene511-59-1(+/-)-beta-Santalene(-)-.beta.-Santalene(1S-exo)-2-methyl-3-methylene-2-(4-methyl-3-pentenyl)bicyclo[2.2.1]heptaneCHEBI:10440DTXSID60883412RG725C564C(1S,2R,4R)-2-methyl-3-methylidene-2-(4-methylpent-3-enyl)bicyclo[2.2.1]heptane
Minimized Energy
29.68
Molecular Volume
202.36
Molecular Weight
204.351
Num Macro Chains
0
Molecular Formula
C15H24
Molecular Formula
C15H24
Num Rotatable Bonds
3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
15
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
0
Num Bridge Head Atoms
2
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-4.514
Admet Ext Hepatotoxic
-7.79431
Admet Unknown Alog P98
0
Molecular Surface Area
248.47
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
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
8.39157
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.2706
Admet Ext Ppb Applicability#Mdpvalue
0.999852
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
7.64331
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.077641
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.955227