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Herb: 1Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2958
- Core Entity Id
- 6476
- Source Entity Count
- 1
- Preferred Name
- 3,11-eudesmadien-9-ol
- Name En
- Pubchem Id
- 10867821
- Smiles Canonical
- C=C(C)[C@@H]1C[C@@H]2C(C)=CCC[C@]2(C)[C@@H](O)C1
- Molecular Formula
- C15H24O
- Molecular Weight
- 220.3560
- Inchikey
- IVRQVIHZMLFDBK-AJNGGQMLSA-N
- Inchi
- InChI=1S/C15H24O/c1-10(2)12-8-13-11(3)6-5-7-15(13,4)14(16)9-12/h6,12-14,16H,1,5,7-9H2,2-4H3
- Isomeric Smiles
- CC1=CCCC2(C1CC(CC2O)C(=C)C)C
- Cas Id
- 133593-96-1
- Ob Score
- Mol Logp
- 3.6960
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6680
- Polar Surface Area
- 20.2300
- Molecular Volume
- 211.9700
- Alogp
- 3.6510
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-Selina-3,11-Dian-9-Al
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(+)-Selina-3,11-dian-9-al
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(+)-Selina-3,11-dian-9-al
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-selina-3,11-dian-9-al
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-selina-3,11-dian-9-al
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,11-eudesmadien-9-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,11-eudesmadien-9-ol
Role
preferred
Source
HERB_v2
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
IVRQVIHZMLFDBK-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
IVRQVIHZMLFDBK-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
Selina-3,11-dien-9-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Selina-3,11-dien-9-ol
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-Selina-3,11-Dian-9-Al沉香CHEN XIANGEagIewoodIVRQVIHZMLFDBK-UHFFFAOYSA-NSelina-3,11-dien-9-ol
Cross References
Trusted external identifiers retained for this final record.
Cas
133593-96-1
Herb
HBIN006914HBIN043644
Tcmid
31930
Sym Map
SMIT19469
Tcm Id
8460
Pub Chem
10867821529459
Tcmbank
TCMBANKIN011461TCMBANKIN060033
Etcm Ingredient
(+)-Selina-3,11-dian-9-al
Itcmdb Generated
ITX-INGREDIENT-3BA3A88B0453ITX-INGREDIENT-4C0FEFEE5DEFITX-INGREDIENT-BB8B47A25278
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/C15H24O/c1-10(2)12-8-13-11(3)6-5-7-15(13,4)14(16)9-12/h6,12-14,16H,1,5,7-9H2,2-4H3InChI=1S/C15H24O/c1-10(2)12-8-13-11(3)6-5-7-15(13,4)14(16)9-12/h6,12-14,16H,1,5,7-9H2,2-4H3/t12-,13-,14-,15-/m0/s1
Mol Wt
220.356
Pmi X
90.6984
Cas Id
133593-96-1
Energy
24.01
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])C([H])([H])[H])C2([H])[H])[C@@]2([H])C(C([H])([H])[H])=C1[H]CC1=CCCC2(C1CC(CC2O)C(=C)C)C
Zagreb
86
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
Kappa 1
12.4567
Kappa 2
4.34911
Kappa 3
2.07999
Mol Log P
3.696000000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
68.967
Chi 3 Ch
0
Dipole X
-0.02322
Dipole Y
-0.45161
Dipole Z
0.05281
Iac Mean
1.10586
In Ch Ikey
IVRQVIHZMLFDBK-AJNGGQMLSA-NIVRQVIHZMLFDBK-UHFFFAOYSA-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
0.89559
Jurs Rncg
0.37845
Jurs Rncs
15.4089
Jurs Rpcg
0.99399
Jurs Rpcs
3.36105
Jurs Rpsa
0.1044
Jurs Sasa
389.962
Jurs Tasa
349.247
Jurs Tpsa
40.7155
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
58.7182
Shadow Xz
41.6723
Shadow Yz
36.2882
Shadow Nu
1.75084
Tcm Name2
CHEN XIANG
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/7632.mol2
Reference
13
Chi V 3 Ch
0
Dipole Mag
0.45527
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
1
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
-383.2
Jurs Dpsa 3
34.6546
Jurs Fnsa 1
0.99132
Jurs Fnsa 2
-1.0278
Jurs Fnsa 3
-0.08835
Jurs Fpsa 1
0.00867
Jurs Fpsa 2
0.00052
Jurs Fpsa 3
0.00052
Jurs Pnsa 1
386.581
Jurs Pnsa 2
-400.8
Jurs Pnsa 3
-34.4496
Jurs Ppsa 1
3.38136
Jurs Ppsa 3
0.20498
Jurs Wnsa 1
150.752
Jurs Wnsa 2
-156.297
Jurs Wnsa 3
-13.4341
Jurs Wpsa 1
1.3186
Jurs Wpsa 3
0.07993
Num Pi Bonds
0
Tcm Name En
EagIewood
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
0.668
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
1.96774
Shadow Xyfrac
0.64145
Shadow Xzfrac
0.68846
Shadow Yzfrac
0.69407
Strain Energy
6.52
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
10.2946
Shadow Ylength
8.892
Shadow Zlength
5.87976
Admet Bbb Level
1
Isomeric Smiles
CC1=CCCC2(C1CC(CC2O)C(=C)C)CCC1=CCC[C@]2([C@H]1C[C@@H](C[C@@H]2O)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(CC2O)C(=C)C)C
Herb Alias Names
Selina-3,11-dien-9-olIVRQVIHZMLFDBK-UHFFFAOYSA-N
Minimized Energy
17.49
Molecular Weight
220.180
Molecular Volume
211.97
Molecular Weight
220.35220.35 g/mol
Num Macro Chains
0
Molecular Formula
C15H24O
Molecular Formula
C15H24O
Molecular Formula
C15H24O
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)
0.746
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）
0.668