Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 3Ingredient: 1Target: 16Links: 27
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26374
- Core Entity Id
- 32506
- Source Entity Count
- 1
- Preferred Name
- (?)-methyl selina-3,11-dien-14-oate
- Name En
- Pubchem Id
- 21159114
- Smiles Canonical
- C=C(C)[C@@H]1CC[C@@]2(C)CCC=C(C(=O)O)[C@@H]2C1
- Molecular Formula
- C16H24O2
- Molecular Weight
- 248.3660
- Inchikey
- IWKUFNFEQJRATO-IVMMDQJWSA-N
- Inchi
- InChI=1S/C16H24O2/c1-11(2)12-7-9-16(3)8-5-6-13(14(16)10-12)15(17)18-4/h6,12,14H,1,5,7-10H2,2-4H3
- Isomeric Smiles
- CC(=C)C1CCC2(CCC=C(C2C1)C(=O)OC)C
- Cas Id
- Ob Score
- Mol Logp
- 3.8783
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5470
- Polar Surface Area
- 37.2900
- Molecular Volume
- 210.6000
- Alogp
- 3.8960
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-Methyl Selina-3,11-Dien-14-Oate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(-)-Methyl selina-3,11-dien-14-oate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-methyl selina-3,11-dien-14-oate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(-)-methyl selina-3,11-dien-14-oate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(?)-Methyl Selina-3,11-Dien-14-Oate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(−)-Methyl selina-3,11-dien-14-oate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
沉香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Aquilaria agallocha
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CHEN XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CHEN XIANG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Eaglewood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(?)-methyl selina-3,11-dien-14-oate
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:228924
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:228924
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 4a-methyl-7-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 4a-methyl-7-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1-carboxylate
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.
(-)-Methyl Selina-3,11-Dien-14-Oate(−)-Methyl selina-3,11-dien-14-oate沉香Aquilaria agallochaCHEN XIANGEaglewoodCHEBI:228924methyl 4a-methyl-7-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1-carboxylate5.理气药(22-22)qi-regulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035418HBIN035419
Npass
NPC205832
Tcmid
1471731673
Sym Map
SMIT16709SMIT19668SMIT19931
Pub Chem
211591145319773
Tcmbank
TCMBANKIN030440TCMBANKIN046198TCMBANKIN058715
Etcm Ingredient
(-)-Methyl selina-3,11-dien-14-oate(-)-methyl,selina-3,11-dien-14-oate
Itcmdb Generated
ITX-INGREDIENT-2FF17E4F44A1ITX-INGREDIENT-4081C6E651DDITX-INGREDIENT-444AA209D35BITX-INGREDIENT-4B4BFCBE78C1ITX-INGREDIENT-58D8726A4F7CITX-INGREDIENT-F90AB01AC77B
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.45482
Jx
2.24616
Jy
2.28037
Bic
0.78656
Cic
0.63264
Phi
3.26122
Sic
0.84522
Log D
2.719
Sc 0
17
Sc 1
18
Sc 2
27
Type
Other ingredients
Alog P
3.896
Chi 0
12.6294
Chi 1
7.93817
Chi 2
7.83909
In Ch I
InChI=1S/C16H24O2/c1-11(2)12-7-9-16(3)8-5-6-13(14(16)10-12)15(17)18-4/h6,12,14H,1,5,7-10H2,2-4H3InChI=1S/C16H24O2/c1-11(2)12-7-9-16(3)8-5-6-13(14(16)10-12)15(17)18-4/h6,12,14H,1,5,7-10H2,2-4H3/t12-,14+,16-/m1/s1
Mol Wt
248.366
Pmi X
112.218
Energy
5.2
Sc 3 C
9
Sc 3 P
35
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@]([H])(C(C([H])([H])[H])=C([H])[H])C2([H])[H])[C@]2([H])C(C(O[H])=O)=C1[H]CC(=C)C1CCC2(CCC=C(C2C1)C(=O)OC)C
Zagreb
90
37 Flag
37
Chi 3 C
1.88985
Chi 3 P
6.13938
Chi V 0
10.8302
Chi V 1
6.52608
Chi V 2
6.02756
C Count
15
Kappa 1
13.4321
Kappa 2
4.93827
Kappa 3
2.55999
Mol Log P
3.878300000000003
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1v2
Alog P Mr
69.169
Chi 3 Ch
0
Dipole X
1.58975
Dipole Y
3.45868
Dipole Z
-0.33208
Iac Mean
1.21589
In Ch Ikey
IWKUFNFEQJRATO-IVMMDQJWSA-NIWKUFNFEQJRATO-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
沉香
Admet Bbb
0.447
Chi V 3 C
1.38208
Chi V 3 P
4.82438
Es Sum D O
11.337
Es Sum T N
0
E Adj Equ
210.607
E Adj Mag
310.764
Hba Count
1
Hbd Count
0
Iac Total
47.4198
Jurs Rasa
0.7743
Jurs Rncg
0.27257
Jurs Rncs
12.9088
Jurs Rpcg
0.92254
Jurs Rpcs
8.46708
Jurs Rpsa
0.22569
Jurs Sasa
400.514
Jurs Tasa
310.12
Jurs Tpsa
90.3948
Num Atoms
17
Num Bonds
18
Num Rings
2
Shadow Xy
64.8702
Shadow Xz
38.5531
Shadow Yz
30.3766
Shadow Nu
1.9547
Tcm Name2
Aquilaria agallochaCHEN XIANG
V Adj Equ
156.739
V Adj Mag
186.117
Mol2 Path
/TCM_database/2007_3d_all/14725.mol2/TCM_database/5.理气药(22-22)/沉香/Aquilaria agallocha/Structure/(-)-methyl selina-3,11-dien-14-oate.mol2
Reference
13
Chi V 3 Ch
0
Dipole Mag
3.821
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
9.325
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.5639
Kappa 2 Am
4.4127
Kappa 3 Am
2.23206
Num Hdonors
0
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
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
4.042
Es Sum Dds N
0
Es Sum Ds Ch
1.94
Es Sum Dss C
1.148
Es Sum S Ch3
4.335
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-375.879
Jurs Dpsa 3
44.2749
Jurs Fnsa 1
0.96924
Jurs Fnsa 2
-1.16676
Jurs Fnsa 3
-0.10381
Jurs Fpsa 1
0.03075
Jurs Fpsa 2
0.00953
Jurs Fpsa 3
0.00673
Jurs Pnsa 1
388.197
Jurs Pnsa 2
-467.304
Jurs Pnsa 3
-41.5755
Jurs Ppsa 1
12.3178
Jurs Ppsa 3
2.6994
Jurs Wnsa 1
155.478
Jurs Wnsa 2
-187.162
Jurs Wnsa 3
-16.6516
Jurs Wpsa 1
4.93347
Jurs Wpsa 3
1.08115
Num Pi Bonds
0
Tcm Name En
CHEN XIANGEaglewood
Level1 Name
5.理气药(22-22)
Admet Psa 2 D
38.116
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
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
5.349
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.734
Es Sum Sss Nh
0
Es Sum Ssss C
0.202
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
3.896
Admet Ext Ppb
1.35473
Drug Likeness
0.547
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
1
Es Count Dss C
3
Es Count S Ch3
2
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
2
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
11
Organic Count
17
Rad Of Gyration
2.13173
Shadow Xyfrac
0.71904
Shadow Xzfrac
0.64285
Shadow Yzfrac
0.65816
Strain Energy
2.04
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
234.162
Molecular Sasa
427.485
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.8271
Shadow Ylength
8.33248
Shadow Zlength
5.539
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
1
Isomeric Smiles
CC(=C)C1CCC2(CCC=C(C2C1)C(=O)OC)CCC(=C)[C@@H]1CC[C@]2(CCC=C([C@@H]2C1)C(=O)OC)C
Molecular Savol
367.924
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
0.247789
Admet Solubility
-4.336
Canonical Smiles
CC(=C)C1CCC2(CCC=C(C2C1)C(=O)OC)C
Herb Alias Names
CHEBI:228924methyl 4a-methyl-7-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1-carboxylate
Minimized Energy
3.16
Molecular Weight
234.160248.180
Molecular Volume
210.6
Molecular Weight
234.334
Num Macro Chains
0
Molecular Formula
C15H22O2C16H24O2
Molecular Formula
C15H22O2C16H24O2
Molecular Formula
C16H24O2
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
17
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.923
Admet Ext Hepatotoxic
-7.54704
Admet Unknown Alog P98
0
Molecular Surface Area
265.12
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
37.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.184
Admet Ext Ppb Applicability#Md
9.30443
Fda Maximum Daily Dose (Fdamdd)
0.4470.615
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.74536
Admet Ext Ppb Applicability#Mdpvalue
0.988773
Molecular Fractional Polar Surface Area
0.14
Admet Ext Hepatotoxic Applicability#Md
8.88071
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.166724
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.517664
Quantitative Estimate Of Drug Likeness（Qed）
0.5500.740