ITCMDBv1
IngredientID 10102

Allamandicin

C15H16O7

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
10102
Core Entity Id
14394
Source Entity Count
1
Preferred Name
Allamandicin
Name En
Pubchem Id
317838
Smiles Canonical
CC(C1C2C3(C=CC4C3C(O2)OC=C4C(=O)OC)OC1=O)O
Molecular Formula
C15H16O7
Molecular Weight
308.2860
Inchikey
RMYLCIMGXGYTTK-UHFFFAOYSA-N
Inchi
InChI=1S/C15H16O7/c1-6(16)9-11-15(22-13(9)18)4-3-7-8(12(17)19-2)5-20-14(21-11)10(7)15/h3-7,9-11,14,16H,1-2H3
Isomeric Smiles
CC(C1C2C3(C=CC4C3C(O2)OC=C4C(=O)OC)OC1=O)O
Cas Id
Ob Score
Mol Logp
-0.1068
Num H Donors
1
Num H Acceptors
7
Num Rotatable Bonds
2
Drug Likeness
0.5620
Polar Surface Area
91.2900
Molecular Volume
229.1200
Alogp
-0.3700

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Allamandicin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Allamandicin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
allamandicin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
51838-83-6
Role
alias
Source
HERB_v2
Preferred
No
Name
51838-83-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl (1R,4R,8S,10S,11S,14S)-11-((1S)-1-hydroxyethyl)-12-oxo-7,9,13-trioxatetracyclo(6.5.1.0,.0,)tetradeca-2,5-diene-5-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl (1R,4R,8S,10S,11S,14S)-11-((1S)-1-hydroxyethyl)-12-oxo-7,9,13-trioxatetracyclo(6.5.1.0,.0,)tetradeca-2,5-diene-5-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 3-(1-hydroxyethyl)-2-oxo-3,3a,7a,9b-tetrahydro-2H,4aH-1,4,5-trioxadicyclopenta(a,hi)indene-7-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 3-(1-hydroxyethyl)-2-oxo-3,3a,7a,9b-tetrahydro-2H,4aH-1,4,5-trioxadicyclopenta(a,hi)indene-7-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 251691
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC251691
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 11-(1-hydroxyethyl)-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 11-(1-hydroxyethyl)-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Allamansicin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Common Allemanda
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Oleanderleaf Allemanda
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

51838-83-6Methyl (1R,4R,8S,10S,11S,14S)-11-((1S)-1-hydroxyethyl)-12-oxo-7,9,13-trioxatetracyclo(6.5.1.0,.0,)tetradeca-2,5-diene-5-carboxylic acidMethyl 3-(1-hydroxyethyl)-2-oxo-3,3a,7a,9b-tetrahydro-2H,4aH-1,4,5-trioxadicyclopenta(a,hi)indene-7-carboxylateNSC 251691NSC251691methyl 11-(1-hydroxyethyl)-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylateAllamansicinCommon AllemandaOleanderleaf Allemanda

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN015188HBIN015190
Tcmid
914
Tcm Id
214127017
Pub Chem
317838
Tcmbank
TCMBANKIN001261TCMBANKIN051703TCMBANKIN059295
Itcmdb Generated
ITX-INGREDIENT-40AFF8F796D6

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.97057
Jx
1.65015
Jy
1.76431
Bic
0.81732
Cic
0.48885
Phi
2.94943
Sic
0.89037
Log D
-0.37
Sc 0
22
Sc 1
25
Sc 2
40
Alog P
-0.37
Chi 0
15.6459
Chi 1
10.492
Chi 2
10.1933
In Ch I
InChI=1S/C15H16O7/c1-6(16)9-11-15(22-13(9)18)4-3-7-8(12(17)19-2)5-20-14(21-11)10(7)15/h3-7,9-11,14,16H,1-2H3
Mol Wt
308.286
Pmi X
106.198
Energy
87.42
Sc 3 C
13
Sc 3 P
62
Smiles
CC(C1C2C3(C=CC4C3C(O2)OC=C4C(=O)OC)OC1=O)O
Zagreb
130
Chi 3 C
2.09313
Chi 3 P
9.26033
Chi V 0
12.0929
Chi V 1
7.18927
Chi V 2
6.07765
Kappa 1
15.5232
Kappa 2
5.25
Kappa 3
1.9771
Mol Log P
-0.1068000000000004
Sc 3 Ch
0
Alog P Mr
71.323
Chi 3 Ch
0
Dipole X
0.45657
Dipole Y
-3.85297
Dipole Z
1.01584
Iac Mean
1.50437
In Ch Ikey
RMYLCIMGXGYTTK-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
软枝黄蝉
Admet Bbb
-1.711
Chi V 3 C
1.0348
Chi V 3 P
4.99533
Es Sum D O
23.991
Es Sum T N
0
E Adj Equ
344.955
E Adj Mag
505.754
Hba Count
6
Hbd Count
1
Iac Total
57.1664
Jurs Rasa
0.55247
Jurs Rncg
0.1655
Jurs Rncs
6.91576
Jurs Rpcg
0.21261
Jurs Rpcs
1.69462
Jurs Rpsa
0.44752
Jurs Sasa
460.342
Jurs Tasa
254.327
Jurs Tpsa
206.014
Num Atoms
22
Num Bonds
25
Num Rings
4
Shadow Xy
71.0177
Shadow Xz
56.6504
Shadow Yz
32.5142
Shadow Nu
2.30099
Tcm Name2
RUAN ZHI HUANG CHAN
V Adj Equ
232.024
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/293.mol2
Reference
658, 661
Chi V 3 Ch
0
Dipole Mag
4.0107
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
9.872
Es Sum Ss O
21.726
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.2274
Kappa 2 Am
4.56072
Kappa 3 Am
1.66239
Num Hdonors
1
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
3
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
2
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
0
Es Sum Dds N
0
Es Sum Ds Ch
4.94
Es Sum Dss C
-0.597
Es Sum S Ch3
2.835
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-127.035
Jurs Dpsa 3
78.8963
Jurs Fnsa 1
0.63797
Jurs Fnsa 2
-1.51281
Jurs Fnsa 3
-0.14161
Jurs Fpsa 1
0.36202
Jurs Fpsa 2
0.49535
Jurs Fpsa 3
0.02978
Jurs Pnsa 1
293.688
Jurs Pnsa 2
-696.405
Jurs Pnsa 3
-65.1858
Jurs Ppsa 1
166.653
Jurs Ppsa 3
13.7105
Jurs Wnsa 1
135.197
Jurs Wnsa 2
-320.584
Jurs Wnsa 3
-30.0077
Jurs Wpsa 1
76.7173
Jurs Wpsa 3
6.31152
Num Pi Bonds
0
Tcm Name En
Common Allemanda
Admet Psa 2 D
91.137
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
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-3.536
Es Sum Sss Nh
0
Es Sum Ssss C
-0.985
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
1
Admet Alog P98
-0.37
Admet Ext Ppb
-2.83545
Drug Likeness
0.562
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
0
Es Count Dds N
0
Es Count Ds Ch
3
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
7
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
17
Organic Count
22
Rad Of Gyration
2.62081
Shadow Xyfrac
0.65741
Shadow Xzfrac
0.6043
Shadow Yzfrac
0.69256
Strain Energy
20.89
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
6
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
308.09
Molecular Sasa
436.359
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.6869
Shadow Ylength
7.35524
Shadow Zlength
6.38284
Admet Bbb Level
3
Isomeric Smiles
CC(C1C2C3(C=CC4C3C(O2)OC=C4C(=O)OC)OC1=O)O
Molecular Savol
384.157
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.15815
Admet Solubility
-1.594
Canonical Smiles
CC(C1C2C3(C=CC4C3C(O2)OC=C4C(=O)OC)OC1=O)O
Herb Alias Names
51838-83-6NSC251691NSC 251691methyl 11-(1-hydroxyethyl)-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylateMethyl 3-(1-hydroxyethyl)-2-oxo-3,3a,7a,9b-tetrahydro-2H,4aH-1,4,5-trioxadicyclopenta(a,hi)indene-7-carboxylateMethyl 3-(1-hydroxyethyl)-2-oxo-3,3a,7a,9b-tetrahydro-2H,4aH-1,4,5-trioxadicyclopenta[a,hi]indene-7-carboxylateMethyl (1R,4R,8S,10S,11S,14S)-11-((1S)-1-hydroxyethyl)-12-oxo-7,9,13-trioxatetracyclo(6.5.1.0,.0,)tetradeca-2,5-diene-5-carboxylic acidMethyl (1R,4R,8S,10S,11S,14S)-11-[(1S)-1-hydroxyethyl]-12-oxo-7,9,13-trioxatetracyclo[6.5.1.0,.0,]tetradeca-2,5-diene-5-carboxylic acidmethyl 11-(1-hydroxyethyl)-12-oxo-7,9,13-trioxatetracyclo(6.5.1.01,10.04,14)tetradeca-2,5-diene-5-carboxylate
Minimized Energy
66.53
Molecular Volume
229.12
Molecular Weight
308.28 g/mol
Num Macro Chains
0
Molecular Formula
C15H16O7
Molecular Formula
C15H16O7
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
22
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
129.954
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.705
Admet Ext Hepatotoxic
-2.16786
Admet Unknown Alog P98
0
Molecular Surface Area
274.77
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
91.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.297
Admet Ext Ppb Applicability#Md
16.3409
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.7891
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.332
Admet Ext Hepatotoxic Applicability#Md
11.3376
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00462
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.002006