Relationship Network
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Herb: 1Ingredient: 1Target: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33036
- Core Entity Id
- 39912
- Source Entity Count
- 1
- Preferred Name
- (?)-selina-3,11-dien-9-one
- Name En
- Pubchem Id
- 14018871
- Smiles Canonical
- C=C(C)[C@@H]1C[C@H](O)[C@@]2(C)CCC=C(C)[C@@H]2C1
- Molecular Formula
- C15H22O
- Molecular Weight
- 218.3400
- Inchikey
- NCURUZQWQGIRTM-YDHLFZDLSA-N
- Inchi
- InChI=1S/C15H22O/c1-10(2)12-8-13-11(3)6-5-7-15(13,4)14(16)9-12/h6,12-13H,1,5,7-9H2,2-4H3/t12-,13-,15-/m0/s1
- Isomeric Smiles
- CC1=CCC[C@]2([C@H]1C[C@@H](CC2=O)C(=C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.9042
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6100
- Polar Surface Area
- 20.2300
- Molecular Volume
- 209.2200
- Alogp
- 3.6510
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-selina-3,11-dien-9-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-selina-3,11-dien-9-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(?)-selina-3,11-dien-9-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(?)-selina-3,11-dien-9-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(−)-Selina-3,11-Dien-9-One
Role
preferred
Source
SymMap_v2
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_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.
(+)-selina-3,11-dien-9-one(-)-selina-3,11-dien-9-one(−)-Selina-3,11-Dien-9-One沉香Aquilaria agallochaCHEN XIANG5.理气药(22-22)qi-regulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043648
Tcmid
19668
Sym Map
SMIT17657
Pub Chem
14018871
Tcmbank
TCMBANKIN002681TCMBANKIN026806TCMBANKIN022998
Etcm Ingredient
(-)-selina-3,11-dien-9-one
Itcmdb Generated
ITX-INGREDIENT-38FC1E99E5BCITX-INGREDIENT-BA8AEB94BFB5ITX-INGREDIENT-9E26D061A0D7
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.57781
Jx
2.26484
Jy
2.28548
Bic
0.84225
Cic
0.42218
Phi
3.00047
Sic
0.89445
Log D
3.651
Sc 0
16
Sc 1
17
Sc 2
26
Type
Other ingredients
Alog P
3.651
Chi 0
11.9223
Chi 1
7.44821
Chi 2
7.35837
In Ch I
InChI=1S/C15H22O/c1-10(2)12-8-13-11(3)6-5-7-15(13,4)14(16)9-12/h6,12-13H,1,5,7-9H2,2-4H3/t12-,13-,15-/m0/s1
Mol Wt
218.3399999999999
Pmi X
88.1749
Energy
2.77
Sc 3 C
9
Sc 3 P
35
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(O[H])C([H])([H])[C@@]([H])(C(C([H])([H])[H])=C([H])[H])C2([H])[H])[C@]2([H])C(C([H])([H])[H])=C1[H]
Zagreb
86
37 Flag
37
Chi 3 C
1.75044
Chi 3 P
6.19043
Chi V 0
10.7921
Chi V 1
6.44992
Chi V 2
6.07569
C Count
15
Kappa 1
12.4567
Kappa 2
4.34911
Kappa 3
2.07999
Mol Log P
3.904200000000003
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1
Alog P Mr
68.967
Chi 3 Ch
0
Dipole X
0.14008
Dipole Y
-0.50393
Dipole Z
-0.30677
Iac Mean
1.10586
In Ch Ikey
NCURUZQWQGIRTM-YDHLFZDLSA-N
Is Chiral
0
Suppress
0
Tcm Name
沉香
Admet Bbb
0.645
Chi V 3 C
1.40124
Chi V 3 P
4.98117
Es Sum D O
0
Es Sum T N
0
E Adj Equ
196.499
E Adj Mag
296.423
Hba Count
0
Hbd Count
1
Iac Total
44.2347
Jurs Rasa
0.89762
Jurs Rncg
0.37845
Jurs Rncs
15.0845
Jurs Rpcg
0.99399
Jurs Rpcs
10.5633
Jurs Rpsa
0.10237
Jurs Sasa
389.347
Jurs Tasa
349.488
Jurs Tpsa
39.8584
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
62.5808
Shadow Xz
38.993
Shadow Yz
32.9123
Shadow Nu
1.98249
Tcm Name2
Aquilaria agallocha
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/5.理气药(22-22)/沉香/Aquilaria agallocha/Structure/(+)-selina-3,11-dien-9-one.mol2
Chi V 3 Ch
0
Dipole Mag
0.60635
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
10.432
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.9118
Kappa 2 Am
4.03024
Kappa 3 Am
1.89449
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
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
4.068
Es Sum Dds N
0
Es Sum Ds Ch
2.361
Es Sum Dss C
2.72
Es Sum S Ch3
6.602
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-368.092
Jurs Dpsa 3
34.7283
Jurs Fnsa 1
0.9727
Jurs Fnsa 2
-1.00849
Jurs Fnsa 3
-0.08755
Jurs Fpsa 1
0.02729
Jurs Fpsa 2
0.00166
Jurs Fpsa 3
0.00165
Jurs Pnsa 1
378.72
Jurs Pnsa 2
-392.65
Jurs Pnsa 3
-34.0841
Jurs Ppsa 1
10.6272
Jurs Ppsa 3
0.64422
Jurs Wnsa 1
147.453
Jurs Wnsa 2
-152.877
Jurs Wnsa 3
-13.2705
Jurs Wpsa 1
4.13764
Jurs Wpsa 3
0.25082
Num Pi Bonds
0
Tcm Name En
CHEN XIANG
Level1 Name
5.理气药(22-22)
Admet Psa 2 D
20.815
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
4.368
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.914
Es Sum Sss Nh
0
Es Sum Ssss C
0.115
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
3.651
Admet Ext Ppb
-0.455253
Drug Likeness
0.61
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
2
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
1
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
11
Organic Count
16
Rad Of Gyration
2.02107
Shadow Xyfrac
0.60928
Shadow Xzfrac
0.64545
Shadow Yzfrac
0.63525
Strain Energy
0.74
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
220.183
Molecular Sasa
417.198
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.9438
Shadow Ylength
9.38542
Shadow Zlength
5.52019
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
1
Isomeric Smiles
CC1=CCC[C@]2([C@H]1C[C@@H](CC2=O)C(=C)C)C
Molecular Savol
355.974
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.542139
Admet Solubility
-4.032
Canonical Smiles
CC1=CCCC2(C1CC(CC2=O)C(=C)C)C
Minimized Energy
2.03
Molecular Weight
218.170
Molecular Volume
209.22
Molecular Weight
220.35
Num Macro Chains
0
Molecular Formula
C15H22O
Molecular Formula
C15H24O
Molecular Formula
C15H22O
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
16
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.604
Admet Ext Hepatotoxic
-9.09131
Admet Unknown Alog P98
0
Molecular Surface Area
260.9
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
1
Molecular Polar Surface Area
20.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.125
Admet Ext Ppb Applicability#Md
9.10886
Fda Maximum Daily Dose (Fdamdd)
0.914
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.8939
Admet Ext Ppb Applicability#Mdpvalue
0.994814
Molecular Fractional Polar Surface Area
0.077
Admet Ext Hepatotoxic Applicability#Md
7.94685
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.026907
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.899561
Quantitative Estimate Of Drug Likeness（Qed）
0.610