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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33201
- Core Entity Id
- 40097
- Source Entity Count
- 1
- Preferred Name
- Seychellene
- Name En
- Pubchem Id
- 519743
- Smiles Canonical
- C=C1[C@H]2CC[C@]3(C)[C@H](C2)[C@H](C)CC[C@@]13C
- Molecular Formula
- C15H24
- Molecular Weight
- 204.3570
- Inchikey
- QQWUXXGYAQMTAT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H24/c1-10-5-7-14(3)11(2)12-6-8-15(14,4)13(10)9-12/h10,12-13H,2,5-9H2,1,3-4H3
- Isomeric Smiles
- CC1CCC2(C(=C)C3CCC2(C1C3)C)C
- Cas Id
- 20085-93-2
- Ob Score
- 45.9918
- 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
- 198.2500
- Alogp
- 4.1770
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Seychellene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Seychellene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Seychellene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Seychellene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
seychellene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
seychellene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
甘松
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Nardostachys chinensis
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
GAN SONG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,6-Methanonaphthalene, decahydro-1,4,8a-trimethyl-9-methylene-, (1S,4S,4aS,6R,8aS)-(-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,6-Methanonaphthalene, decahydro-1,4,8a-trimethyl-9-methylene-, (1S,4S,4aS,6R,8aS)-(-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,6-Methanonaphthalene, decahydro-1,4,8a-trimethyl-9-methylene-, *1S-(1.alpha.,4.alpha.,4a.beta.,6.alpha
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,6-Methanonaphthalene, decahydro-1,4,8a-trimethyl-9-methylene-, *1S-(1.alpha.,4.alpha.,4a.beta.,6.alpha
Role
alias
Source
HERB_v2
Preferred
No
Name
20085-93-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
20085-93-2
Role
alias
Source
HERB_v2
Preferred
No
Name
3,6,8-trimethyl-2-methylidenetricyclo(5.3.1.03,8)undecane
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,6,8-trimethyl-2-methylidenetricyclo[5.3.1.03,8]undecane
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00076553
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00076553
Role
alias
Source
itcmdb_public
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.
甘松Nardostachys chinensisGAN SONG1,6-Methanonaphthalene, decahydro-1,4,8a-trimethyl-9-methylene-, (1S,4S,4aS,6R,8aS)-(-)-1,6-Methanonaphthalene, decahydro-1,4,8a-trimethyl-9-methylene-, *1S-(1.alpha.,4.alpha.,4a.beta.,6.alpha20085-93-23,6,8-trimethyl-2-methylidenetricyclo(5.3.1.03,8)undecane3,6,8-trimethyl-2-methylidenetricyclo[5.3.1.03,8]undecaneNS000765535.理气药(22-22)qi-regulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
20085-93-2
Herb
HBIN043857
Npass
NPC208361
Tcmid
19778
Tcmsp
MOL005887
Sym Map
SMIT07581
Pub Chem
519743
Tcmbank
TCMBANKIN039771
Etcm Ingredient
seychellene
Itcmdb Generated
ITX-INGREDIENT-A20FA00833BB
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.50689
Jx
2.11249
Jy
2.11249
Bic
0.84099
Cic
0.39999
Phi
1.78739
Sic
0.89761
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
6.98881
Chi 2
7.28051
In Ch I
InChI=1S/C15H24/c1-10-5-7-14(3)11(2)12-6-8-15(14,4)13(10)9-12/h10,12-13H,2,5-9H2,1,3-4H3
Mol Wt
204.357
Pmi X
81.4134
Cas Id
20085-93-2
Energy
44.62
Sc 3 C
12
Sc 3 P
45
Smiles
C1([H])([H])[C@](C([C@@]([H])(C([H])([H])C2([H])[H])C([H])([H])[C@]3([H])[C@]([H])(C([H])([H])[H])C1([H])[H])=C([H])[H])(C([H])([H])[H])[C@]23C([H])([H])[H]
Zagreb
92
37 Flag
37
Chi 3 C
1.94148
Chi 3 P
7.2322
Chi V 0
10.4747
Chi V 1
6.68168
Chi V 2
6.86856
C Count
15
Kappa 1
10.173
Kappa 2
2.81331
Kappa 3
0.99555
Mol Log P
4.415000000000004
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
64.621
Chi 3 Ch
0
Dipole X
-1e-05
Dipole Y
0
Dipole Z
-1e-05
Iac Mean
0.96123
In Ch Ikey
QQWUXXGYAQMTAT-UHFFFAOYSA-N
Is Chiral
0
Ob Score
45.9917568945.99175745.992
Suppress
0
Tcm Name
甘松
Admet Bbb
1.137
Chi V 3 C
1.79419
Chi V 3 P
6.61757
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
0.14356
Jurs Rncs
7.10824
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
351.904
Jurs Tasa
351.904
Jurs Tpsa
0
Num Atoms
15
Num Bonds
17
Num Rings
3
Shadow Xy
44.233
Shadow Xz
42.2793
Shadow Yz
36.4982
Shadow Nu
1.22003
Tcm Name2
Nardostachys chinensis
V Adj Equ
137.838
V Adj Mag
172.974
Mol2 Path
/TCM_database/5.理气药(22-22)/甘松/Nardostachys chinensis/Structures/seychellene.mol2
Reference
660
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
0.94608
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
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
4.459
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
1.61
Es Sum S Ch3
7.561
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-351.904
Jurs Dpsa 3
20.1542
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.68906
Jurs Fnsa 3
-0.05728
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
351.904
Jurs Pnsa 2
-242.479
Jurs Pnsa 3
-20.1542
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
123.836
Jurs Wnsa 2
-85.3294
Jurs Wnsa 3
-7.09233
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
GAN SONG
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
7.168
Es Sum Ss Nh2
0
Es Sum Sss Ch
2.809
Es Sum Sss Nh
0
Es Sum Ssss C
1.057
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
4.177
Admet Ext Ppb
1.012
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
1.51145
Shadow Xyfrac
0.73901
Shadow Xzfrac
0.66768
Shadow Yzfrac
0.70321
Strain Energy
4.15
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
8.54539
Shadow Ylength
7.00421
Shadow Zlength
7.41008
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
0
Isomeric Smiles
CC1CCC2(C(=C)C3CCC2(C1C3)C)C
Molecular Savol
322.229
Molecule Weight
190.36
Num Atom Classes
15
Num Bridge Bonds
13
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.54687
Admet Solubility
-5.48
Canonical Smiles
CC1CCC2(C(=C)C3CCC2(C1C3)C)C
Herb Alias Names
3,6,8-trimethyl-2-methylidenetricyclo[5.3.1.03,8]undecane1,6-Methanonaphthalene, decahydro-1,4,8a-trimethyl-9-methylene-, (1S,4S,4aS,6R,8aS)-(-)-1,6-Methanonaphthalene, decahydro-1,4,8a-trimethyl-9-methylene-, *1S-(1.alpha.,4.alpha.,4a.beta.,6.alpha3,6,8-trimethyl-2-methylidenetricyclo(5.3.1.03,8)undecane20085-93-2NS000765531,6-Methanonaphthalene, decahydro-1,4,8a-trimethyl-9-methylene-, *1S-(1alpha,4alpha,4abeta,6.alpha
Minimized Energy
40.47
Molecular Weight
204.190
Molecular Volume
198.25
Molecular Weight
204.351
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
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.477
Admet Ext Hepatotoxic
-4.67675
Admet Unknown Alog P98
0
Molecular Surface Area
235.94
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)
0.281
Admet Ext Hepatotoxic#Prediction
0
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