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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10552
- Core Entity Id
- 14891
- Source Entity Count
- 1
- Preferred Name
- Amaralin
- Name En
- Pubchem Id
- 100302
- Smiles Canonical
- CC1CC2C(CC3(C1C4C(C3O)O4)C)C(=C)C(=O)O2
- Molecular Formula
- C15H20O4
- Molecular Weight
- 264.3210
- Inchikey
- XPNBRTWIMIGGMT-MIPSWGQUSA-N
- Inchi
- InChI=1S/C15H20O4/c1-6-4-9-8(7(2)14(17)18-9)5-15(3)10(6)11-12(19-11)13(15)16/h6,8-13,16H,2,4-5H2,1,3H3/t6-,8-,9+,10-,11-,12-,13+,15+/m1/s1
- Isomeric Smiles
- C[C@@H]1C[C@H]2[C@H](C[C@]3([C@H]1[C@@H]4[C@H]([C@@H]3O)O4)C)C(=C)C(=O)O2
- Cas Id
- Ob Score
- Mol Logp
- 1.2785
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4070
- Polar Surface Area
- 59.0600
- Molecular Volume
- 219.5100
- Alogp
- 1.3590
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Amaralin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Amaralin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Amaralin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
amaralin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1aR,1bS,2R,3aS,6aR,7aS,8R,8aS)-8-hydroxy-2,7a-dimethyl-6-methylidene-1a,1b,2,3,3a,6a,7,7a,8,8a-decahydrooxireno[1,2]azuleno[6,5-b]furan-5(6H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1aR,1bS,2R,3aS,6aR,7aS,8R,8aS)-8-hydroxy-2,7a-dimethyl-6-methylidene-1a,1b,2,3,3a,6a,7,7a,8,8a-decahydrooxireno[1,2]azuleno[6,5-b]furan-5(6H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040750386
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040750386
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09291
Role
alias
Source
HERB_v2
Preferred
No
Name
C09291
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPR0103420002
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPR0103420002
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27105740
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27105740
Role
alias
Source
itcmdb_public
Preferred
No
Name
苦味堆心菊
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KU WEI DUI XIN JU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Bitterness Sneezeweed*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1aR,1bS,2R,3aS,6aR,7aS,8R,8aS)-8-hydroxy-2,7a-dimethyl-6-methylidene-1a,1b,2,3,3a,6a,7,7a,8,8a-decahydrooxireno[1,2]azuleno[6,5-b]furan-5(6H)-oneAKOS040750386C09291LMPR0103420002Q27105740苦味堆心菊KU WEI DUI XIN JUBitterness Sneezeweed*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015805
Npass
NPC277806
Tcmid
1012
Tcm Id
6847
Pub Chem
100302
Tcmbank
TCMBANKIN012756TCMBANKIN053166
Etcm Ingredient
Amaralin
Itcmdb Generated
ITX-INGREDIENT-6B69B9DB3900ITX-INGREDIENT-E24D95BEC073
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.72161
Jx
1.68089
Jy
1.74667
Bic
0.81169
Cic
0.52631
Phi
2.21188
Sic
0.8761
Log D
1.359
Sc 0
19
Sc 1
22
Sc 2
37
Alog P
1.359
Chi 0
13.5246
Chi 1
8.93137
Chi 2
9.29683
In Ch I
InChI=1S/C15H20O4/c1-6-4-9-8(7(2)14(17)18-9)5-15(3)10(6)11-12(19-11)13(15)16/h6,8-13,16H,2,4-5H2,1,3H3/t6-,8-,9+,10-,11-,12-,13+,15+/m1/s1
Mol Wt
264.321
Pmi X
102.35
Energy
97.19
Sc 3 C
13
Sc 3 P
54
Smiles
CC1CC2C(CC3(C1C4C(C3O)O4)C)C(=C)C(=O)O2
Zagreb
118
Chi 3 C
2.19442
Chi 3 P
8.37669
Chi V 0
11.3347
Chi V 1
7.16544
Chi V 2
7.03435
Kappa 1
12.719
Kappa 2
3.79985
Kappa 3
1.58024
Mol Log P
1.2785
Sc 3 Ch
1
Alog P Mr
67.07
Chi 3 Ch
0.2357
Dipole X
-1.9074
Dipole Y
-1.92541
Dipole Z
0.35634
Iac Mean
1.36125
In Ch Ikey
XPNBRTWIMIGGMT-MIPSWGQUSA-N
Is Chiral
0
Tcm Name
苦味堆心菊
Admet Bbb
-0.62
Chi V 3 C
1.61416
Chi V 3 P
5.82152
Es Sum D O
11.701
Es Sum T N
0
E Adj Equ
298.643
E Adj Mag
459.5
Hba Count
3
Hbd Count
1
Iac Total
53.0888
Jurs Rasa
0.63311
Jurs Rncg
0.23927
Jurs Rncs
9.99871
Jurs Rpcg
0.41479
Jurs Rpcs
3.80701
Jurs Rpsa
0.36688
Jurs Sasa
409.34
Jurs Tasa
259.158
Jurs Tpsa
150.182
Num Atoms
19
Num Bonds
22
Num Rings
4
Shadow Xy
67.0423
Shadow Xz
43.2781
Shadow Yz
34.8777
Shadow Nu
1.93379
Tcm Name2
KU WEI DUI XIN JU
V Adj Equ
193.045
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/344.mol2
Reference
658, 661
Chi V 3 Ch
0.13608
Dipole Mag
2.73356
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
10.528
Es Sum Ss O
11.077
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.0629
Kappa 2 Am
3.48388
Kappa 3 Am
1.42337
Num Hdonors
1
Num Chains
5
Num Rings3
1
Num Rings4
0
Num Rings5
2
Num Rings6
0
Num Rings7
1
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
3.899
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.338
Es Sum S Ch3
4.337
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-244.619
Jurs Dpsa 3
66.3085
Jurs Fnsa 1
0.79879
Jurs Fnsa 2
-1.30101
Jurs Fnsa 3
-0.1406
Jurs Fpsa 1
0.2012
Jurs Fpsa 2
0.14
Jurs Fpsa 3
0.02139
Jurs Pnsa 1
326.98
Jurs Pnsa 2
-532.552
Jurs Pnsa 3
-57.5527
Jurs Ppsa 1
82.3604
Jurs Ppsa 3
8.75583
Jurs Wnsa 1
133.846
Jurs Wnsa 2
-217.995
Jurs Wnsa 3
-23.5586
Jurs Wpsa 1
33.7134
Jurs Wpsa 3
3.58411
Num Pi Bonds
0
Tcm Name En
Bitterness Sneezeweed*
Admet Psa 2 D
55.976
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.642
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.568
Es Sum Sss Nh
0
Es Sum Ssss C
-0.178
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
1.359
Admet Ext Ppb
-2.18406
Drug Likeness
0.407
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
2
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
4
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
17
Organic Count
19
Rad Of Gyration
2.83184
Shadow Xyfrac
0.6181
Shadow Xzfrac
0.61727
Shadow Yzfrac
0.62182
Strain Energy
16.81
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
7
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
264.136
Molecular Sasa
398.185
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.6439
Shadow Ylength
9.31514
Shadow Zlength
6.02128
Admet Bbb Level
3
Isomeric Smiles
C[C@@H]1C[C@H]2[C@H](C[C@]3([C@H]1[C@@H]4[C@H]([C@@H]3O)O4)C)C(=C)C(=O)O2
Molecular Savol
343.674
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.22484
Admet Solubility
-2.998
Canonical Smiles
CC1CC2C(CC3(C1C4C(C3O)O4)C)C(=C)C(=O)O2
Herb Alias Names
(1aR,1bS,2R,3aS,6aR,7aS,8R,8aS)-8-hydroxy-2,7a-dimethyl-6-methylidene-1a,1b,2,3,3a,6a,7,7a,8,8a-decahydrooxireno[1,2]azuleno[6,5-b]furan-5(6H)-oneAKOS040750386LMPR0103420002C09291Q27105740
Minimized Energy
80.38
Molecular Weight
264.140
Molecular Volume
219.51
Molecular Weight
264.32 g/mol
Num Macro Chains
0
Molecular Formula
C15H20O4
Molecular Formula
C15H20O4
Molecular Formula
C15H20O4
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
19
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
91.0535
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-1.897
Admet Ext Hepatotoxic
-5.59385
Admet Unknown Alog P98
0
Molecular Surface Area
253.14
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
59.06
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.228
Admet Ext Ppb Applicability#Md
11.6037
Fda Maximum Daily Dose (Fdamdd)
0.691
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.60999
Admet Ext Ppb Applicability#Mdpvalue
0.208265
Molecular Fractional Polar Surface Area
0.233
Admet Ext Hepatotoxic Applicability#Md
10.179
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.543051
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.060171
Quantitative Estimate Of Drug Likeness（Qed）
0.407