ITCMDBv1
IngredientID 10448

Santalene

C15H24

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Herb: 12Ingredient: 1Target: 6Links: 18
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
10448
Core Entity Id
14774
Source Entity Count
1
Preferred Name
Santalene
Name En
Pubchem Id
12315252
Smiles Canonical
CC(C)=CCC[C@@]1(C)C2C[C@@H]3[C@H](C2)C31C
Molecular Formula
C15H24
Molecular Weight
204.3570
Inchikey
KWFJIXPIFLVMPM-UHFFFAOYSA-N
Inchi
InChI=1S/C15H24/c1-10(2)6-5-7-14(3)11-8-12-13(9-11)15(12,14)4/h6,11-13H,5,7-9H2,1-4H3
Isomeric Smiles
CC(=CCCC1(C2CC3C1(C3C2)C)C)C
Cas Id
512-61-8
Ob Score
17.1680
Mol Logp
4.4150
Num H Donors
0
Num H Acceptors
0
Num Rotatable Bonds
3
Drug Likeness
0.5970
Polar Surface Area
0.0000
Molecular Volume
204.4200
Alogp
4.1230

Names

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

Name
Alpha-Santalene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Α-Santalene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Alpha-Santalene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Alpha-santalene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alpha-santalene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Santalene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Santalene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
alpha-Santalene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
alpha-Santalene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
santalene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Α-Santalene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
β-santalene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
樟木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
檀香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
檀香;蜂斗菜;漏卢/山防风;樟木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TAN XIANG;FENG DOU CAI;HUA DONG LAN CI TOU;ZHANG MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
ZHANG MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Camphortree
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Sanda lwood ;Japanese Butterbur;Camphortree
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
TAN XIANG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-alpha-santalene
Role
alias
Source
SymMap_v2
Preferred
No
Name
(-)-ss-Santalen
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,2R,4R)-2-methyl-3-methylidene-2-(4-methylpent-3-en-1-yl)bicyclo[2.2.1]heptane
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,2R,4S,6R,7R)-1,7-dimethyl-7-(4-methylpent-3-en-1-yl)tricyclo[2.2.1.0(2,6)]heptane
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,2R,4S,6R,7R)-1,7-dimethyl-7-(4-methylpent-3-en-1-yl)tricyclo[2.2.1.0(2,6)]heptane
Role
alias
Source
SymMap_v2
Preferred
No
Name
(1S-exo)-2-methyl-3-methylene-2-(4-methyl-3-pentenyl)bicyclo[2.2.1]heptane
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,6S,7R)-1,7-DIMETHYL-7-(4-METHYLPENT-3-EN-1-YL)TRICYCLO[2.2.1.0(2),?]HEPTANE
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,6S,7R)-1,7-DIMETHYL-7-(4-METHYLPENT-3-EN-1-YL)TRICYCLO[2.2.1.0(2),?]HEPTANE
Role
alias
Source
SymMap_v2
Preferred
No
Name
.alpha.-Santalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,7-dimethyl-7-(4-methylpent-3-en-1-yl)tricyclo[2.2.1.02,6]heptane
Role
alias
Source
HERB_v2
Preferred
No
Name
1,7-dimethyl-7-(4-methylpent-3-en-1-yl)tricyclo[2.2.1.02,6]heptane
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,7-dimethyl-7-(4-methylpent-3-enyl)tricyclo[2.2.1.02,6]heptane
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,7-dimethyl-7-(4-methylpent-3-enyl)tricyclo[2.2.1.02,6]heptane
Role
alias
Source
HERB_v2
Preferred
No
Name
511-59-1
Role
alias
Source
TCMBank
Preferred
No
Name
512-61-8
Role
alias
Source
HERB_v2
Preferred
No
Name
512-61-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
BETA-SANTALENE
Role
alias
Source
TCMBank
Preferred
No
Name
C09718
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:10440
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:61677
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:61677
Role
alias
Source
TCMBank
Preferred
No
Name
KWFJIXPIFLVMPM-PEGGXJLSSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
KWFJIXPIFLVMPM-PEGGXJLSSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
PGBNIHXXFQBCPU-ILXRZTDVSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
Santalen
Role
alias
Source
itcmdb_public
Preferred
No
Name
Santalen
Role
alias
Source
HERB_v2
Preferred
No
Name
Santalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Santalene
Role
alias
Source
HERB_v2
Preferred
No
Name
Tricyclo[2.2.1.0(2,6)]heptane, 1,7-dimethyl-7-(4-methyl-3-pentenyl)-, (-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tricyclo[2.2.1.0(2,6)]heptane, 1,7-dimethyl-7-(4-methyl-3-pentenyl)-, (-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC100506743
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC100506743
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC64634147
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC64634147
Role
alias
Source
TCMBank
Preferred
No
Name
a-Santalene
Role
alias
Source
HERB_v2
Preferred
No
Name
a-Santalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Santalene
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-santalene
Role
alias
Source
TCMBank
Preferred
No
Name
hexaphenyl-cyclotrisiloxane
Role
alias
Source
itcmdb_public
Preferred
No
Name
hexaphenyl-cyclotrisiloxane
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.

Alpha-SantaleneΑ-Santaleneβ-santalene樟木檀香檀香;蜂斗菜;漏卢/山防风;樟木TAN XIANG;FENG DOU CAI;HUA DONG LAN CI TOU;ZHANG MUZHANG MUCamphortreeSanda lwood ;Japanese Butterbur;CamphortreeTAN XIANG(+)-alpha-santalene(-)-ss-Santalen(1S,2R,4R)-2-methyl-3-methylidene-2-(4-methylpent-3-en-1-yl)bicyclo[2.2.1]heptane(1S,2R,4S,6R,7R)-1,7-dimethyl-7-(4-methylpent-3-en-1-yl)tricyclo[2.2.1.0(2,6)]heptane(1S-exo)-2-methyl-3-methylene-2-(4-methyl-3-pentenyl)bicyclo[2.2.1]heptane(2R,6S,7R)-1,7-DIMETHYL-7-(4-METHYLPENT-3-EN-1-YL)TRICYCLO[2.2.1.0(2),?]HEPTANE.alpha.-Santalene1,7-dimethyl-7-(4-methylpent-3-en-1-yl)tricyclo[2.2.1.02,6]heptane1,7-dimethyl-7-(4-methylpent-3-enyl)tricyclo[2.2.1.02,6]heptane511-59-1512-61-8BETA-SANTALENEC09718CHEBI:10440CHEBI:61677KWFJIXPIFLVMPM-PEGGXJLSSA-NPGBNIHXXFQBCPU-ILXRZTDVSA-NSantalenTricyclo[2.2.1.0(2,6)]heptane, 1,7-dimethyl-7-(4-methyl-3-pentenyl)-, (-)-ZINC100506743ZINC64634147a-Santalenehexaphenyl-cyclotrisiloxane5.理气药(22-22)qi-regulating medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
512-61-8
Herb
HBIN015667HBIN043057
Npass
NPC60427NPC63450
Tcmid
1928723679337593376041900
Tcmsp
MOL001203MOL007551
Sym Map
SMIT00451SMIT01853
Tcm Id
125719514215152188821889218906881
Pub Chem
1231525294164
Tcmbank
TCMBANKIN008376TCMBANKIN038399TCMBANKIN038989TCMBANKIN057165
Etcm Ingredient
alpha-Santalenesantaleneβ-Santalene
Itcmdb Generated
ITX-INGREDIENT-1B2EEAC35361ITX-INGREDIENT-1EA06A1CE3C9ITX-INGREDIENT-5DC1F490C654ITX-INGREDIENT-698BEBEBF9A3ITX-INGREDIENT-D4A3028A92BC

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.10689
Jx
1.73431
Jy
1.73431
Bic
0.74507
Cic
0.79999
Phi
1.78739
Sic
0.79523
Log D
4.123
Sc 0
15
Sc 1
17
Sc 2
29
Type
Other ingredients
Alog P
4.123
Chi 0
10.8449
Chi 1
6.99885
Chi 2
7.36754
In Ch I
InChI=1S/C15H24/c1-10(2)6-5-7-14(3)11-8-12-13(9-11)15(12,14)4/h6,11-13H,5,7-9H2,1-4H3
Mol Wt
204.357
Pmi X
50.833854.4828
Cas Id
512-61-8
Energy
82.9590.88
Sc 3 C
12
Sc 3 P
43
Smiles
C([H])([H])([H])\C(\C([H])([H])[H])=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(C2CCC(C2)C1=C)C)C[C@@]12([H])C(C([H])([H])[H])([C@@](C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])(C([H])([H])[H])C([H])(C3([H])[H])C1([H])[H])[C@]23[H]
Zagreb
92
37 Flag
37
Chi 3 C
1.95426
Chi 3 P
6.43656
Chi V 0
10.6378
Chi V 1
6.63282
Chi V 2
6.90162
C Count
15
Kappa 1
10.173
Kappa 2
2.81331
Kappa 3
1.09031
Mol Log P
4.415000000000004
N Count
0
O Count
0
P Count
0
Sc 3 Ch
1
S Count
0
Version
v1v1,v2
Alog P Mr
65.694
Chi 3 Ch
0.16666
Dipole X
-1e-050
Dipole Y
0
Dipole Z
-1e-050
Iac Mean
0.96123
In Ch Ikey
KWFJIXPIFLVMPM-UHFFFAOYSA-N
Is Chiral
0
Ob Score
17.16817.1680116817.168012
Suppress
0
Tcm Name
樟木檀香檀香;蜂斗菜;漏卢/山防风;樟木
Admet Bbb
1.12
Chi V 3 C
1.83469
Chi V 3 P
6.17523
Es Sum D O
0
Es Sum T N
0
E Adj Equ
209.037
E Adj Mag
339.763
Hba Count
0
Hbd Count
0
Iac Total
37.4882
Jurs Rasa
1
Jurs Rncg
0.12544
Jurs Rncs
2.847963.21153
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
394.895395.861
Jurs Tasa
394.895395.861
Jurs Tpsa
0
Num Atoms
15
Num Bonds
17
Num Rings
4
Shadow Xy
54.321454.9446
Shadow Xz
47.280847.5838
Shadow Yz
31.389832.2391
Shadow Nu
1.67651.7348
Tcm Name2
TAN XIANG;FENG DOU CAI;HUA DONG LAN CI TOU;ZHANG MUZHANG MU
V Adj Equ
137.838
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/7497.mol2/TCM_database/2007_3d_all/19302.mol2/TCM_database/2007_3d_all/19303.mol2/TCM_database/5.理气药(22-22)/檀香/Structure/alpha-santalene.mol2
Reference
2, 6, 658, 6606, 6606, 660 3075
Chi V 3 Ch
0.16666
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
2.69992
Kappa 3 Am
1.0367
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
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
2.432
Es Sum Dss C
1.487
Es Sum S Ch3
9.609
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-394.895-395.861
Jurs Dpsa 3
19.231519.3589
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.6834
Jurs Fnsa 3
-0.04871-0.04891
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
394.895395.861
Jurs Pnsa 2
-269.868-270.528
Jurs Pnsa 3
-19.2315-19.3589
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
155.942156.706
Jurs Wnsa 2
-106.57-107.092
Jurs Wnsa 3
-7.59444-7.66345
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
CamphortreeSanda lwood ;Japanese Butterbur;CamphortreeTAN 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
5.87
Es Sum Ss Nh2
0
Es Sum Sss Ch
3.32
Es Sum Sss Nh
0
Es Sum Ssss C
1.445
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
4.123
Admet Ext Ppb
-0.771883
Drug Likeness
0.597
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
9
Organic Count
15
Rad Of Gyration
2.107472.13781
Shadow Xyfrac
0.646890.65948
Shadow Xzfrac
0.562060.58401
Shadow Yzfrac
0.643650.64734
Strain Energy
6.358.28
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
204.188
Molecular Sasa
381.505
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.687412.0222
Shadow Ylength
6.930027.18488
Shadow Zlength
6.971296.99707
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
0
Isomeric Smiles
CC(=CCCC1(C2CC3C1(C3C2)C)C)C
Molecular Savol
323.237
Molecule Weight
204.39
Num Atom Classes
14
Num Bridge Bonds
9
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
1.99627
Admet Solubility
-5.111
Canonical Smiles
CC(=CCCC1(C2CC3C1(C3C2)C)C)C
Herb Alias Names
Santalene512-61-8.alpha.-SantaleneSantalena-Santalenehexaphenyl-cyclotrisiloxane1,7-dimethyl-7-(4-methylpent-3-en-1-yl)tricyclo[2.2.1.02,6]heptaneTricyclo[2.2.1.0(2,6)]heptane, 1,7-dimethyl-7-(4-methyl-3-pentenyl)-, (-)-1,7-dimethyl-7-(4-methylpent-3-enyl)tricyclo[2.2.1.02,6]heptane
Minimized Energy
76.682.6
Molecular Weight
204.190
Molecular Volume
204.42209.91
Molecular Weight
204.35204.35 g/mol204.351
Molecule Formula
C15H24
Num Macro Chains
0
Molecular Formula
C15H24
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
17
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
4
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-4.472
Admet Ext Hepatotoxic
-7.53182
Admet Unknown Alog P98
0
Molecular Surface Area
239.24
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
1
Molecular Fractional Polar Sasa
0
Admet Ext Ppb Applicability#Md
7.95975
Fda Maximum Daily Dose (Fdamdd)
0.0500.1280.198
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.4001
Admet Ext Ppb Applicability#Mdpvalue
0.999991
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
7.6497
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.063096
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.95438
Quantitative Estimate Of Drug Likeness（Qed）
0.5830.597