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Herb: 12Ingredient: 1Target: 9Links: 21
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23373
- Core Entity Id
- 29163
- Source Entity Count
- 1
- Preferred Name
- Junipen
- Name En
- Pubchem Id
- 16217634
- Smiles Canonical
- C=C1[C@H]2CC[C@@H]3[C@H]2C(C)(C)CCC[C@]13C
- Molecular Formula
- C15H24
- Molecular Weight
- 204.3570
- Inchikey
- PDSNLYSELAIEBU-GUIRCDHDSA-N
- Inchi
- InChI=1S/C15H24/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3
- Isomeric Smiles
- CC1(CCCC2(C3C1C(C2=C)CC3)C)C
- Cas Id
- Ob Score
- 15.8544
- Mol Logp
- 4.4150
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5130
- Polar Surface Area
- 0.0000
- Molecular Volume
- 196.1900
- Alogp
- 4.1770
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-Longifolene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Junipene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-longifolene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,4-methanoazulene-9-methanol,decahydro-4,8,8-trimethyl-,［1s-(1alpha,3abeta,4alpha,8 abeta,9r* )］-
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,4-methanoazulene-9-methanol,decahydro-4,8,8-trimethyl-,［1s-(1alpha,3abeta,4alpha,8 abeta,9r* )］-
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Junipen
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Junipen
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Junipen
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Junipene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Junipene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Junipene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Longifolene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Longifolene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Longifolene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
junipen
Role
preferred
Source
TCMBank
Preferred
Yes
Name
junipene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
junipene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
longifolene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
侧柏叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
未知松;长叶松;柴胡(北柴胡);五味子;柴胡;五味子(北五味子)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Pinus sp.;CHANG YE SONG;CHAI HU;WU WEI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CE BAI YE
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Southern Pitch-pine ;Chinese Thorowax;Chinese Magnoliavine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Longifolen
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Longifolene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Longifolene
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Longifolene, >=98%
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Longifolene, >=98%
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,7S)-3,3,7-Trimethyl-8-methylidenetricyclo[5.4.0.02,9]undecane
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,7S)-3,3,7-Trimethyl-8-methylidenetricyclo[5.4.0.02,9]undecane
Role
alias
Source
itcmdb_public
Preferred
No
Name
(7R)-3,3,7-trimethyl-8-methylidenetricyclo[5.4.0.02,9]undecane
Role
alias
Source
HERB_v2
Preferred
No
Name
(7R)-3,3,7-trimethyl-8-methylidenetricyclo[5.4.0.02,9]undecane
Role
alias
Source
itcmdb_public
Preferred
No
Name
.alpha.-Longifolene
Role
alias
Source
itcmdb_public
Preferred
No
Name
.alpha.-Longifolene
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4-Methanoazulene, decahydro-4,8,8-trimethyl-9-methylene-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-Methanoazulene, decahydro-4,8,8-trimethyl-9-methylene-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4-Methanoazulene, decahydro-4,8,8-trimethyl-9-methylene-, (1S,3aR,4S,8aS)-(+)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-Methanoazulene, decahydro-4,8,8-trimethyl-9-methylene-, (1S,3aR,4S,8aS)-(+)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4-Methanoazulene, decahydro-4,8,8-trimethyl-9-methylene-, [1S-(1.alpha.,3a.beta.,4.alpha.,8a.beta.)]-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4-Methanoazulene, decahydro-4,8,8-trimethyl-9-methylene-, [1S-(1.alpha.,3a.beta.,4.alpha.,8a.beta.)]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,8,8-trimethyl-9-methylidenedecahydro-1,4-methanoazulene
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,8,8-trimethyl-9-methylidenedecahydro-1,4-methanoazulene
Role
alias
Source
HERB_v2
Preferred
No
Name
475-20-7
Role
alias
Source
HERB_v2
Preferred
No
Name
475-20-7
Role
alias
Source
SymMap_v2
Preferred
No
Name
475-20-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS017343134
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS017343134
Role
alias
Source
itcmdb_public
Preferred
No
Name
Junipen
Role
alias
Source
itcmdb_public
Preferred
No
Name
Junipen
Role
alias
Source
HERB_v2
Preferred
No
Name
Junipene
Role
alias
Source
HERB_v2
Preferred
No
Name
Junipene
Role
alias
Source
SymMap_v2
Preferred
No
Name
Junipene
Role
alias
Source
itcmdb_public
Preferred
No
Name
KB-00140
Role
alias
Source
SymMap_v2
Preferred
No
Name
Kuromatsuen
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kuromatsuen
Role
alias
Source
HERB_v2
Preferred
No
Name
Kuromatsuene
Role
alias
Source
HERB_v2
Preferred
No
Name
Kuromatsuene
Role
alias
Source
itcmdb_public
Preferred
No
Name
LONGIFOLENE
Role
alias
Source
SymMap_v2
Preferred
No
Name
Longifolen
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00082306
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00082306
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-150808
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-150808
Role
alias
Source
HERB_v2
Preferred
No
Name
STL570265
Role
alias
Source
itcmdb_public
Preferred
No
Name
STL570265
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC100176606
Role
alias
Source
SymMap_v2
Preferred
No
Name
d-Longifolene
Role
alias
Source
HERB_v2
Preferred
No
Name
d-Longifolene
Role
alias
Source
itcmdb_public
Preferred
No
Name
longifolene
Role
alias
Source
TCMBank
Preferred
No
Name
s10002
Role
alias
Source
HERB_v2
Preferred
No
Name
s10002
Role
alias
Source
itcmdb_public
Preferred
No
Name
7.止血药(25-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
hemostatic medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.凉血止血药(8-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-cooling hemostatic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-LongifoleneJunipene1,4-methanoazulene-9-methanol,decahydro-4,8,8-trimethyl-,［1s-(1alpha,3abeta,4alpha,8 abeta,9r* )］-Longifolene侧柏叶未知松;长叶松;柴胡(北柴胡);五味子;柴胡;五味子(北五味子)Pinus sp.;CHANG YE SONG;CHAI HU;WU WEI ZICE BAI YESouthern Pitch-pine ;Chinese Thorowax;Chinese Magnoliavine(+)-Longifolen(+)-Longifolene, >=98%(2S,7S)-3,3,7-Trimethyl-8-methylidenetricyclo[5.4.0.02,9]undecane(7R)-3,3,7-trimethyl-8-methylidenetricyclo[5.4.0.02,9]undecane.alpha.-Longifolene1,4-Methanoazulene, decahydro-4,8,8-trimethyl-9-methylene-1,4-Methanoazulene, decahydro-4,8,8-trimethyl-9-methylene-, (1S,3aR,4S,8aS)-(+)-1,4-Methanoazulene, decahydro-4,8,8-trimethyl-9-methylene-, [1S-(1.alpha.,3a.beta.,4.alpha.,8a.beta.)]-4,8,8-trimethyl-9-methylidenedecahydro-1,4-methanoazulene475-20-7AKOS017343134KB-00140KuromatsuenKuromatsueneLongifolenMFCD00082306NSC-150808STL570265ZINC100176606d-Longifolenes100027.止血药(25-26)hemostatic medicinal1.凉血止血药(8-9)blood-cooling hemostatic medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
475-20-7
Herb
HBIN001510HBIN024316HBIN031660HBIN031661HBIN033499HBIN033500
Npass
NPC114764NPC176589NPC229403NPC241110
Tcmid
1294932794329423585442976
Tcmsp
MOL002697MOL004679MOL006864MOL011417MOL011544
Sym Map
SMIT00568SMIT04891SMIT08407SMIT12425SMIT19634
Tcm Id
29023263
Pub Chem
162176341639635017962202891515489258
Tcmbank
TCMBANKIN000272TCMBANKIN010629TCMBANKIN036979TCMBANKIN056383TCMBANKIN059669
Etcm Ingredient
(+)-longifolenejunipenelongifolene
Itcmdb Generated
ITX-INGREDIENT-10C49A56D222ITX-INGREDIENT-11655834DE9EITX-INGREDIENT-1A0D8558804AITX-INGREDIENT-49FE4A17DE84ITX-INGREDIENT-7105592533A3ITX-INGREDIENT-9EA023234CB2
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.18989
Jx
2.09717
Jy
2.09717
Bic
0.76497
Cic
0.71699
Phi
1.78739
Sic
0.81648
Log D
4.177
Sc 0
15
Sc 1
17
Sc 2
29
Type
Other ingredients
Alog P
4.177
Chi 0
10.8449
Chi 1
6.96697
Chi 2
7.5101
In Ch I
InChI=1S/C15H24/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3InChI=1S/C15H24/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+,15-/m1/s1InChI=1S/C15H24/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3/t11?,12?,13?,15-/m0/s1
Mol Wt
204.3569999999999204.357
Pmi X
81.340381.4549
Energy
72.2297.98
Sc 3 C
12
Sc 3 P
43
Smiles
C1([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])[C@@]([H])(C([H])([H])C3([H])[H])[C@@](C([H])([H])[H])(C(=C([H])[H])[C@]23[H])C([H])([H])C1([H])[H]C1([H])([H])C([H])([H])C([H])([H])[C@@](C([H])([H])[H])(C(=C([H])[H])[C@]([H])(C([H])([H])C2([H])[H])[C@]3([H])C1(C([H])([H])[H])C([H])([H])[H])[C@@]23[H]CC1(CCCC2(C3C1C(C2=C)CC3)C)C
Zagreb
92
37 Flag
37
Chi 3 C
2.26006
Chi 3 P
6.67419
Chi V 0
10.4747
Chi V 1
6.65984
Chi V 2
7.10095
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
0
S Count
0
Version
v1,v2v2
Alog P Mr
64.621
Chi 3 Ch
0
Dipole X
-1e-050
Dipole Y
-1e-050
Dipole Z
-0.000010
Iac Mean
0.96123
In Ch Ikey
PDSNLYSELAIEBU-GUIRCDHDSA-NPDSNLYSELAIEBU-UHFFFAOYSA-NPDSNLYSELAIEBU-WOFVOEOOSA-N
Is Chiral
0
Ob Score
15.854406915.8544069;15.107061615.85440739.4948073739.49544.0737496144.0737544.074
Suppress
0
Tcm Name
侧柏叶未知松;长叶松;柴胡(北柴胡);五味子;柴胡;五味子(北五味子)
Admet Bbb
1.137
Chi V 3 C
2.11176
Chi V 3 P
6.07478
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
0.14337
Jurs Rncs
7.029647.86073
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
356.251365.912
Jurs Tasa
356.251365.912
Jurs Tpsa
0
Num Atoms
15
Num Bonds
17
Num Rings
3
Shadow Xy
46.539748.1099
Shadow Xz
40.007843.5786
Shadow Yz
33.083134.1126
Shadow Nu
1.133571.36063
Tcm Name2
Pinus sp.;CHANG YE SONG;CHAI HU;WU WEI ZI
V Adj Equ
137.838
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/4965.mol2/TCM_database/7.止血药(25-26)/1.凉血止血药(8-9)/侧柏叶/Structures/longifolene.mol2
Reference
2
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
2.69992
Kappa 3 Am
1.0367
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
0
Num Rings7
1
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
4.458
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
1.621
Es Sum S Ch3
7.522
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-356.251-365.912
Jurs Dpsa 3
20.244121.3226
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.68996
Jurs Fnsa 3
-0.05683-0.05828
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
356.251365.912
Jurs Pnsa 2
-245.797-252.463
Jurs Pnsa 3
-20.2441-21.3226
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
126.915133.892
Jurs Wnsa 2
-87.5655-92.3792
Jurs Wnsa 3
-7.21199-7.80222
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
CE BAI YESouthern Pitch-pine ;Chinese Thorowax;Chinese Magnoliavine
Level1 Name
7.止血药(25-26)
Level2 Name
1.凉血止血药(8-9)
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
7.184
Es Sum Ss Nh2
0
Es Sum Sss Ch
2.791
Es Sum Sss Nh
0
Es Sum Ssss C
1.087
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
4.177
Admet Ext Ppb
2.19045
Drug Likeness
0.513
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
0
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
0
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
13
Organic Count
15
Rad Of Gyration
1.639811.658
Shadow Xyfrac
0.672620.77631
Shadow Xzfrac
0.727850.74343
Shadow Yzfrac
0.625560.64892
Strain Energy
15.1927.66
Es Count Ss Ch2
5
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
380.537
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
7.893588.93069
Shadow Ylength
7.59478.0089
Shadow Zlength
6.563646.96344
Level1 Name En
hemostatic medicinal
Level2 Name En
blood-cooling hemostatic medicinal
Admet Bbb Level
0
Isomeric Smiles
CC1(CCCC2(C3C1C(C2=C)CC3)C)CC[C@@]12CCCC(C3C1CCC3C2=C)(C)CC[C@]12CCCC([C@@H]3[C@H]1CC[C@@H]3C2=C)(C)C
Molecular Savol
322.229
Molecule Weight
204.39232.45
Num Atom Classes
14
Num Bridge Bonds
13
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.54608
Admet Solubility
-5.479
Canonical Smiles
CC1(CCCC2(C3C1C(C2=C)CC3)C)C
Herb Alias Names
(+)-Longifolene475-20-7LONGIFOLENE(2S,7S)-3,3,7-Trimethyl-8-methylidenetricyclo[5.4.0.02,9]undecane(7R)-3,3,7-trimethyl-8-methylidenetricyclo[5.4.0.02,9]undecane(+)-Longifolene, >=98%MFCD00082306STL570265AKOS017343134s10002
Minimized Energy
44.5682.79
Molecular Weight
204.190
Molecular Volume
196.19202.02
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
0
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
0
Molecular Polar Sasa
0
Num Bridge Head Atoms
4
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.475
Admet Ext Hepatotoxic
-3.78241
Admet Unknown Alog P98
0
Molecular Surface Area
238.45
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
7.9272
Fda Maximum Daily Dose (Fdamdd)
0.1380.2210.582
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.3264
Admet Ext Ppb Applicability#Mdpvalue
0.999992
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
9.8405
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001439
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.125271
Quantitative Estimate Of Drug Likeness（Qed）
0.513