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Herb: 2Ingredient: 1Target: 10Links: 22
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26375
- Core Entity Id
- 32507
- Source Entity Count
- 1
- Preferred Name
- (+)-methyl selina-4,11-dien-14-oate
- Name En
- Pubchem Id
- 5319774
- Smiles Canonical
- C=C(C)[C@@H]1CC[C@@]2(C)CCCC(C(=O)OC)=C2C1
- Molecular Formula
- C16H24O2
- Molecular Weight
- 248.3660
- Inchikey
- NOROUGKWGGCQMD-UHFFFAOYSA-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/h12H,1,5-10H2,2-4H3
- Isomeric Smiles
- CC(=C)C1CCC2(CCCC(=C2C1)C(=O)OC)C
- Cas Id
- Ob Score
- Mol Logp
- 4.0224
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5450
- Polar Surface Area
- 26.3000
- Molecular Volume
- 227.7500
- Alogp
- 4.3170
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-Methyl Selina-4,11-Dien-14-Oate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(+)-Methyl selina-4,11-dien-14-oate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(+)-Methyl selina-4,11-dien-14-oate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-methyl selina-4,11-dien-14-oate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-methyl selina-4,11-dien-14-oate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
沉香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHEN XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
EagIewood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
AC1NSYLA
Role
alias
Source
TCMBank
Preferred
No
Name
methyl 4a-methyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalene-1-carboxylate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
沉香CHEN XIANGEagIewoodAC1NSYLAmethyl 4a-methyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalene-1-carboxylate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035420
Npass
NPC193036
Tcmid
14718
Sym Map
SMIT16710
Pub Chem
5319774
Tcmbank
TCMBANKIN042446
Etcm Ingredient
(+)-Methyl selina-4,11-dien-14-oate
Itcmdb Generated
ITX-INGREDIENT-6926B46FA25D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.57243
Jx
2.32924
Jy
2.38117
Bic
0.80109
Cic
0.59749
Phi
3.76441
Sic
0.85671
Log D
4.317
Sc 0
18
Sc 1
19
Sc 2
28
Type
Other ingredients
Alog P
4.317
Chi 0
13.3365
Chi 1
8.47618
Chi 2
7.98061
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/h12H,1,5-10H2,2-4H3
Mol Wt
248.366
Pmi X
140.182
Energy
8.44
Sc 3 C
9
Sc 3 P
37
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])[H])C2([H])[H])C2=C(C(OC([H])([H])[H])=O)C1([H])[H]
Zagreb
94
37 Flag
37
Chi 3 C
1.79222
Chi 3 P
6.65792
Chi V 0
11.8436
Chi V 1
6.93943
Chi V 2
6.14897
C Count
15
Kappa 1
14.41
Kappa 2
5.55102
Kappa 3
2.80496
Mol Log P
4.022400000000003
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
73.672
Chi 3 Ch
0
Dipole X
1.78234
Dipole Y
4.6381
Dipole Z
-0.26085
Iac Mean
1.20091
In Ch Ikey
NOROUGKWGGCQMD-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
沉香
Admet Bbb
0.765
Chi V 3 C
1.29545
Chi V 3 P
4.87197
Es Sum D O
11.937
Es Sum T N
0
E Adj Equ
224.729
E Adj Mag
325.212
Hba Count
2
Hbd Count
0
Iac Total
50.4382
Jurs Rasa
0.88804
Jurs Rncg
0.27155
Jurs Rncs
4.24797
Jurs Rpcg
0.80484
Jurs Rpcs
7.58123
Jurs Rpsa
0.11195
Jurs Sasa
424.827
Jurs Tasa
377.264
Jurs Tpsa
47.5635
Num Atoms
18
Num Bonds
19
Num Rings
2
Shadow Xy
69.853
Shadow Xz
41.0756
Shadow Yz
33.4451
Shadow Nu
2.0566
Tcm Name2
CHEN XIANG
V Adj Equ
168.967
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/5844.mol2
Reference
13
Chi V 3 Ch
0
Dipole Mag
4.97562
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
4.96
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.5395
Kappa 2 Am
5.00455
Kappa 3 Am
2.47059
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
4.09
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
3.453
Es Sum S Ch3
5.911
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-263.971
Jurs Dpsa 3
32.8912
Jurs Fnsa 1
0.81068
Jurs Fnsa 2
-0.94258
Jurs Fnsa 3
-0.06367
Jurs Fpsa 1
0.18931
Jurs Fpsa 2
0.0678
Jurs Fpsa 3
0.01375
Jurs Pnsa 1
344.399
Jurs Pnsa 2
-400.431
Jurs Pnsa 3
-27.0464
Jurs Ppsa 1
80.4282
Jurs Ppsa 3
5.84473
Jurs Wnsa 1
146.31
Jurs Wnsa 2
-170.114
Jurs Wnsa 3
-11.4901
Jurs Wpsa 1
34.1681
Jurs Wpsa 3
2.483
Num Pi Bonds
0
Tcm Name En
EagIewood
Admet Psa 2 D
26.23
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
6.619
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.546
Es Sum Sss Nh
0
Es Sum Ssss C
0.229
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
4.317
Admet Ext Ppb
3.72532
Drug Likeness
0.545
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
4
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
2
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
11
Organic Count
18
Rad Of Gyration
2.19375
Shadow Xyfrac
0.66079
Shadow Xzfrac
0.63317
Shadow Yzfrac
0.65067
Strain Energy
2.61
Es Count Ss Ch2
6
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
248.178
Molecular Sasa
456.191
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.5506
Shadow Ylength
9.15194
Shadow Zlength
5.61636
Admet Bbb Level
0
Isomeric Smiles
CC(=C)C1CCC2(CCCC(=C2C1)C(=O)OC)C
Molecular Savol
390.594
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
1.51759
Admet Solubility
-5.229
Canonical Smiles
CC(=C)C1CCC2(CCCC(=C2C1)C(=O)OC)C
Minimized Energy
5.83
Molecular Weight
248.180
Molecular Volume
227.75
Molecular Weight
248.361
Num Macro Chains
0
Molecular Formula
C16H24O2
Molecular Formula
C16H24O2
Molecular Formula
C16H24O2
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
18
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.01
Admet Ext Hepatotoxic
-7.79505
Admet Unknown Alog P98
0
Molecular Surface Area
289.83
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
2
Molecular Polar Surface Area
26.3
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.108
Admet Ext Ppb Applicability#Md
10.105
Fda Maximum Daily Dose (Fdamdd)
0.586
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.6142
Admet Ext Ppb Applicability#Mdpvalue
0.877865
Molecular Fractional Polar Surface Area
0.09
Admet Ext Hepatotoxic Applicability#Md
12.0008
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.006646
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000161
Quantitative Estimate Of Drug Likeness（Qed）
0.545