Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 10Links: 22
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20060
- Core Entity Id
- 25476
- Source Entity Count
- 1
- Preferred Name
- Germacrene b
- Name En
- Pubchem Id
- 5281519
- Smiles Canonical
- CC(C)=C1C/C=C(\C)CC/C=C(\C)CC1
- Molecular Formula
- C15H24
- Molecular Weight
- 204.3570
- Inchikey
- GXEGJTGWYVZSNR-SJRHNVSNSA-N
- Inchi
- InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9H,5,7-8,10-11H2,1-4H3/b13-6+,14-9+
- Isomeric Smiles
- C/C/1=C\CC/C(=C/CC(=C(C)C)CC1)/C
- Cas Id
- 15423-57-1
- Ob Score
- 18.6918
- Mol Logp
- 5.1795
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4770
- Polar Surface Area
- 0.0000
- Molecular Volume
- 211.2800
- Alogp
- 5.4690
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Germacrene B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Germacrene B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Germacrene b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Germacrene b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
川芎
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHUAN XIONG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1E,4E)-germacrene B
Role
alias
Source
HERB_v2
Preferred
No
Name
(1E,4E)-germacrene B
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1E,5E)-1,5-dimethyl-8-propan-2-ylidenecyclodeca-1,5-diene
Role
alias
Source
HERB_v2
Preferred
No
Name
(1E,5E)-1,5-dimethyl-8-propan-2-ylidenecyclodeca-1,5-diene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E,E)-germacrene B
Role
alias
Source
HERB_v2
Preferred
No
Name
(E,E)-germacrene B
Role
alias
Source
itcmdb_public
Preferred
No
Name
15423-57-1
Role
alias
Source
HERB_v2
Preferred
No
Name
15423-57-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5337
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5337
Role
alias
Source
itcmdb_public
Preferred
No
Name
Germacra-1(10),4,7(11)-triene
Role
alias
Source
HERB_v2
Preferred
No
Name
Germacra-1(10),4,7(11)-triene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Germacra-1(10),4,7(11)-triene, (E,E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Germacra-1(10),4,7(11)-triene, (E,E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
ML9S6L9M3X
Role
alias
Source
HERB_v2
Preferred
No
Name
ML9S6L9M3X
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans,trans-germacrene B
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans,trans-germacrene B
Role
alias
Source
HERB_v2
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.活血止痛药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating analgesic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
陈皮; 橙子皮; 香附
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIANH FU; CHENG ZI PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pericarpium Citri Reticulatae; Pericarp
Role
TCM_name_en
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
Aliases
Additional names normalized into the restored final schema.
川芎CHUAN XIONG(1E,4E)-germacrene B(1E,5E)-1,5-dimethyl-8-propan-2-ylidenecyclodeca-1,5-diene(E,E)-germacrene B15423-57-1CHEBI:5337Germacra-1(10),4,7(11)-trieneGermacra-1(10),4,7(11)-triene, (E,E)-ML9S6L9M3Xtrans,trans-germacrene B8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal1.活血止痛药(7-7)blood-activating analgesic medicinal陈皮; 橙子皮; 香附XIANH FU; CHENG ZI PIPericarpium Citri Reticulatae; Pericarp5.理气药(22-22)qi-regulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
15423-57-1
Herb
HBIN027567
Npass
NPC268477
Tcmid
355328342
Tcmsp
MOL000613MOL000936
Sym Map
SMIT03170SMIT03429SMIT15531
Pub Chem
5281519
Tcmbank
TCMBANKIN042965TCMBANKIN057665
Itcmdb Generated
ITX-INGREDIENT-DB3BBE46B8B1ITX-INGREDIENT-9FF27170FF7B
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.78989
Jx
2.79771
Jy
2.79771
Bic
0.66905
Cic
1.11699
Phi
4.87247
Sic
0.71409
Log D
5.469
Sc 0
15
Sc 1
15
Sc 2
19
Alog P
5.469
Chi 0
11.2591
Chi 1
7.09222
Chi 2
6.30004
In Ch I
InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9H,5,7-8,10-11H2,1-4H3/b13-6+,14-9+
Mol Wt
204.357
Pmi X
104.977
Cas Id
15423-57-1
Energy
22.84
Sc 3 C
4
Sc 3 P
20
Smiles
C1([H])([H])\C(\C([H])([H])[H])=C([H])\C([H])([H])C([H])([H])\C(\C([H])([H])[H])=C([H])\C([H])([H])\C(=C(\C([H])([H])[H])/C([H])([H])[H])\C1([H])[H]
Zagreb
68
37 Flag
37
Chi 3 C
1.07735
Chi 3 P
4.39716
Chi V 0
10.6902
Chi V 1
6.05806
Chi V 2
4.9473
C Count
15
Kappa 1
13.0667
Kappa 2
6.55401
Kappa 3
5.03999
Mol Log P
5.179500000000004
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
71.088
Chi 3 Ch
0
Dipole X
-1e-05
Dipole Y
-1e-05
Dipole Z
-1e-05
Iac Mean
0.96123
In Ch Ikey
GXEGJTGWYVZSNR-SJRHNVSNSA-N
Is Chiral
0
Ob Score
18.6917515618.69175156;18.55581355
Suppress
1
Tcm Name
川芎
Admet Bbb
1.537
Chi V 3 C
0.78324
Chi V 3 P
3.25661
Es Sum D O
0
Es Sum T N
0
E Adj Equ
147.41
E Adj Mag
199.421
Hba Count
0
Hbd Count
0
Iac Total
37.4882
Jurs Rasa
1
Jurs Rncg
0.11075
Jurs Rncs
2.51446
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
393.929
Jurs Tasa
393.929
Jurs Tpsa
0
Num Atoms
15
Num Bonds
15
Num Rings
1
Shadow Xy
61.5309
Shadow Xz
37.8213
Shadow Yz
36.9081
Shadow Nu
1.90832
Tcm Name2
XIANH FU; CHENG ZI PI
V Adj Equ
127.465
V Adj Mag
147.207
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/川芎/structure/Germacrene B.mol2
Reference
6
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
12.2903
Kappa 2 Am
5.94671
Kappa 3 Am
4.50516
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
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
4.821
Es Sum Dss C
6.235
Es Sum S Ch3
9.003
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-393.929
Jurs Dpsa 3
17.3158
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.76946
Jurs Fnsa 3
-0.04396
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
393.929
Jurs Pnsa 2
-303.111
Jurs Pnsa 3
-17.3158
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
155.18
Jurs Wnsa 2
-119.404
Jurs Wnsa 3
-6.82121
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
CHUAN XIONG
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
1.活血止痛药(7-7)
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
6.106
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
5.47
Admet Ext Ppb
1.34887
Drug Likeness
0.477
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
2
Es Count Dss C
4
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
10
Organic Count
15
Rad Of Gyration
1.74465
Shadow Xyfrac
0.6282
Shadow Xzfrac
0.73688
Shadow Yzfrac
0.67307
Strain Energy
2.06
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
204.188
Molecular Sasa
446.529
Num Metal Atoms
0
Num Rings9 Plus
1
Shadow Xlength
9.57494
Shadow Ylength
10.2295
Shadow Zlength
5.36045
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating analgesic medicinal
Admet Bbb Level
0
Isomeric Smiles
C/C/1=C\CC/C(=C/CC(=C(C)C)CC1)/C
Molecular Savol
381.173
Molecule Weight
204.39
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.271136
Admet Solubility
-6.031
Canonical Smiles
CC1=CCCC(=CCC(=C(C)C)CC1)C
Herb Alias Names
(1E,4E)-germacrene B(E,E)-germacrene B15423-57-1Germacra-1(10),4,7(11)-trieneCHEBI:5337trans,trans-germacrene BML9S6L9M3X(1E,5E)-1,5-dimethyl-8-propan-2-ylidenecyclodeca-1,5-dieneGermacra-1(10),4,7(11)-triene, (E,E)-
Minimized Energy
20.78
Molecular Volume
211.28
Molecular Weight
204.351
Molecule Formula
C15H24
Num Macro Chains
0
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
15
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
3429.0
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
-4.348
Admet Ext Hepatotoxic
-7.59474
Admet Unknown Alog P98
0
Molecular Surface Area
265.67
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
1
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
8.94604
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.0379
Admet Ext Ppb Applicability#Mdpvalue
0.997438
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
8.06802
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002716
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.867444