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Herb: 12Ingredient: 1Target: 9Links: 21
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37373
- Core Entity Id
- 44748
- Source Entity Count
- 1
- Preferred Name
- Calarene
- Name En
- Pubchem Id
- 28481
- Smiles Canonical
- C[C@@H]1CCC=C2CC[C@@H]3[C@@H](C3(C)C)[C@]21C
- Molecular Formula
- C15H24
- Molecular Weight
- 204.3570
- Inchikey
- MBIPADCEHSKJDQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H24/c1-10-6-5-7-11-8-9-12-13(14(12,2)3)15(10,11)4/h7,10,12-13H,5-6,8-9H2,1-4H3
- Isomeric Smiles
- CC1CCC=C2C1(C3C(C3(C)C)CC2)C
- Cas Id
- 17334-55-3
- Ob Score
- 29.5774
- 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
- 200.3100
- Alogp
- 4.1230
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Calarene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Calarene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Calarene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
calarene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Β-Gurjunene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Τ-gurjunene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Τ-gurjunene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
α-gurjunene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
γ-gurjunene
Role
preferred
Source
TCMBank
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
(+)-.delta.1(10)-Aristolene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Calarene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Calarene
Role
alias
Source
HERB_v2
Preferred
No
Name
.delta.-Aristol-1(10)-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
.delta.-Aristol-1(10)-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
.delta.1(10)-Aristolene
Role
alias
Source
HERB_v2
Preferred
No
Name
1(10)-Aristolene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1(10)-Aristolene
Role
alias
Source
HERB_v2
Preferred
No
Name
1,1,7,7a-tetramethyl-2,3,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,1,7,7a-tetramethyl-2,3,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
17334-55-3
Role
alias
Source
HERB_v2
Preferred
No
Name
17334-55-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 241-359-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 241-359-5
Role
alias
Source
HERB_v2
Preferred
No
Name
γ-Gurjunene
Role
alias
Source
TCMBank
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
Name
(+)-calaren
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(7S,7aS)-1,1,7,7a-tetramethyl-2,3,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Cyclopropa[a]naphthalene, 1a,2,3,5,6,7,7a,7b-octahydro-1,1,7,7a-tetramethyl-, (1aR,7R,7aR,7bS)-(+)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Cyclopropa[a]naphthalene, 1a,2,3,5,6,7,7a,7b-octahydro-1,1,7,7a-tetramethyl-, [1aR-(1a.alpha.,7.alpha.,7a.alpha.,7b.alpha.)]-
Role
alias
Source
HERB_v2
Preferred
No
Name
藿香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUO XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Wrinkled Gianthyssop
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Β-GurjuneneΤ-gurjuneneα-gurjuneneγ-gurjunene甘松Nardostachys chinensisGAN SONG(+)-.delta.1(10)-Aristolene(+)-Calarene.delta.-Aristol-1(10)-ene.delta.1(10)-Aristolene1(10)-Aristolene1,1,7,7a-tetramethyl-2,3,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene17334-55-3EINECS 241-359-55.理气药(22-22)qi-regulating medicinal(+)-calaren(7S,7aS)-1,1,7,7a-tetramethyl-2,3,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene1H-Cyclopropa[a]naphthalene, 1a,2,3,5,6,7,7a,7b-octahydro-1,1,7,7a-tetramethyl-, (1aR,7R,7aR,7bS)-(+)-1H-Cyclopropa[a]naphthalene, 1a,2,3,5,6,7,7a,7b-octahydro-1,1,7,7a-tetramethyl-, [1aR-(1a.alpha.,7.alpha.,7a.alpha.,7b.alpha.)]-藿香HUO XIANGWrinkled Gianthyssop
Cross References
Trusted external identifiers retained for this final record.
Cas
17334-55-3489-40-7
Herb
HBIN019336HBIN049243HBIN019335
Npass
NPC107473NPC30025
Tcmid
29433421233437
Tcmsp
MOL000938MOL001566MOL008448MOL012401
Sym Map
SMIT00430
Tcm Id
6019
Pub Chem
28481155602786432176
Tcmbank
TCMBANKIN019028TCMBANKIN023256TCMBANKIN057650TCMBANKIN060468TCMBANKIN056018
Etcm Ingredient
(+)-α-gurjunene(-)-Gurjuneneα-gurjuneneβ-gurjuneneγ-gurjunene
Itcmdb Generated
ITX-INGREDIENT-5623861FB77CITX-INGREDIENT-747B23347BEAITX-INGREDIENT-7C851C20D1D4ITX-INGREDIENT-B47A055BFB58ITX-INGREDIENT-CD616BB3E038ITX-INGREDIENT-FC28AA2D16E3ITX-INGREDIENT-647C802C7A75
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.2729
Jx
2.03398
Jy
2.03398
Bic
0.78488
Cic
0.63398
Phi
1.78739
Sic
0.83772
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
6.98705
Chi 2
7.37778
In Ch I
InChI=1S/C15H24/c1-10-6-5-7-11-8-9-12-13(14(12,2)3)15(10,11)4/h7,10,12-13H,5-6,8-9H2,1-4H3
Mol Wt
204.3569999999999
Pmi X
75.0272
Cas Id
17334-55-3
Energy
80.57
Sc 3 C
12
Sc 3 P
42
Smiles
C1([H])([H])C([H])=C(C([H])([H])C([H])([H])[C@@]([H])(C2(C([H])([H])[H])C([H])([H])[H])[C@@]23[H])[C@]3(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C1([H])[H]
Zagreb
92
37 Flag
37
Chi 3 C
2.05655
Chi 3 P
6.51127
Chi V 0
10.6378
Chi V 1
6.68235
Chi V 2
6.93465
C Count
15
Kappa 1
10.173
Kappa 2
2.81331
Kappa 3
1.14285
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
-0.00001
Dipole Y
0
Dipole Z
-0.00001
Iac Mean
0.96123
In Ch Ikey
MBIPADCEHSKJDQ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
29.577429.5774003651.5525319451.55352.6732359753.80715131
Suppress
0
Tcm Name
甘松
Admet Bbb
1.12
Chi V 3 C
1.95672
Chi V 3 P
5.96059
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
0.12668
Jurs Rncs
3.24342
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
365.671
Jurs Tasa
365.671
Jurs Tpsa
0
Num Atoms
15
Num Bonds
17
Num Rings
3
Shadow Xy
51.4007
Shadow Xz
41.9004
Shadow Yz
36.279
Shadow Nu
1.27754
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/calarene.mol2
Reference
2
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
1.08697
Num Hdonors
0
Num Chains
4
Num Rings3
1
Num Rings4
0
Num Rings5
0
Num Rings6
2
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
2.574
Es Sum Dss C
1.813
Es Sum S Ch3
10.049
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-365.671
Jurs Dpsa 3
18.8512
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.66797
Jurs Fnsa 3
-0.05156
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
365.671
Jurs Pnsa 2
-244.254
Jurs Pnsa 3
-18.8512
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
133.715
Jurs Wnsa 2
-89.3166
Jurs Wnsa 3
-6.89333
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
5.611
Es Sum Ss Nh2
0
Es Sum Sss Ch
2.923
Es Sum Sss Nh
0
Es Sum Ssss C
1.195
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
4.123
Admet Ext Ppb
0.389664
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
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
13
Organic Count
15
Rad Of Gyration
1.74561
Shadow Xyfrac
0.65314
Shadow Xzfrac
0.61357
Shadow Yzfrac
0.58893
Strain Energy
6.38
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
9.34036
Shadow Ylength
8.42553
Shadow Zlength
7.3112
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
0
Isomeric Smiles
CC1CCC=C2C1(C3C(C3(C)C)CC2)C
Molecular Savol
323.237
Molecule Weight
190.36204.39
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.41857
Admet Solubility
-5.424
Canonical Smiles
CC1CCC=C2C1(C3C(C3(C)C)CC2)C
Herb Alias Names
17334-55-31(10)-Aristolene1,1,7,7a-tetramethyl-2,3,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthaleneEINECS 241-359-5.delta.1(10)-Aristolene.delta.-Aristol-1(10)-ene1(10)-Aristolene, (+)-(+)-.delta.1(10)-Aristolene(+)-Calarene
Minimized Energy
74.19
Molecular Weight
190.170204.190
Molecular Volume
200.31
Molecular Weight
204.35204.351
Molecule Formula
C15H24
Num Macro Chains
0
Molecular Formula
C14H22C15H24
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
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.448
Admet Ext Hepatotoxic
-3.89172
Admet Unknown Alog P98
0
Molecular Surface Area
239.34
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
7.51583
Fda Maximum Daily Dose (Fdamdd)
0.0580.1250.1400.2310.322
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.0167
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
9.1275
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.021458
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.393776
Quantitative Estimate Of Drug Likeness（Qed）
0.5030.5130.548