ITCMDBv1
IngredientID 10720

Andamanicin

C24H32O6

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
10720
Core Entity Id
15077
Source Entity Count
1
Preferred Name
Andamanicin
Name En
Pubchem Id
101625557
Smiles Canonical
COc1cc(OC)c([C@@H]2[C@H](C)[C@@H](C)[C@H]2c2cc(OC)c(OC)cc2OC)cc1OC
Molecular Formula
C24H32O6
Molecular Weight
416.5140
Inchikey
WCERJEZPIONOJU-IRJBIBJCSA-N
Inchi
InChI=1S/C24H32O6/c1-13-14(2)24(16-10-20(28-6)22(30-8)12-18(16)26-4)23(13)15-9-19(27-5)21(29-7)11-17(15)25-3/h9-14,23-24H,1-8H3/t13-,14-,23+,24+/m0/s1
Isomeric Smiles
C[C@H]1[C@@H]([C@@H]([C@H]1C2=CC(=C(C=C2OC)OC)OC)C3=CC(=C(C=C3OC)OC)OC)C
Cas Id
Ob Score
Mol Logp
4.8914
Num H Donors
0
Num H Acceptors
6
Num Rotatable Bonds
8
Drug Likeness
0.6110
Polar Surface Area
55.3800
Molecular Volume
365.2900
Alogp
4.7980

Names

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

Name
Andamanicin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Andamanicin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Andamanicin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Andamanicin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
石荠苎
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHI JI NING
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Scabrous Mosla
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

石荠苎SHI JI NINGScabrous Mosla

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN016001
Tcmid
1148
Pub Chem
101625557
Tcmbank
TCMBANKIN053651
Etcm Ingredient
Andamanicin
Itcmdb Generated
ITX-INGREDIENT-BE37077E64CDITX-INGREDIENT-ED4C70C2AF38

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.82257
Jx
2.06112
Jy
2.17026
Bic
0.53784
Cic
2.08431
Phi
7.2875
Sic
0.57522
Log D
4.798
Sc 0
30
Sc 1
32
Sc 2
46
Alog P
4.798
Chi 0
21.9993
Chi 1
14.4461
Chi 2
12.1534
In Ch I
InChI=1S/C24H32O6/c1-13-14(2)24(16-10-20(28-6)22(30-8)12-18(16)26-4)23(13)15-9-19(27-5)21(29-7)11-17(15)25-3/h9-14,23-24H,1-8H3/t13-,14-,23+,24+/m0/s1
Mol Wt
416.5140000000002
Pmi X
296.668
Energy
102.67
Sc 3 C
12
Sc 3 P
68
Smiles
c1([H])c(OC([H])([H])[H])c([C@]2([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]2([H])c3c(OC([H])([H])[H])c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c3[H])c([H])c(OC([H])([H])[H])c1OC([H]) ([H])[H]
Zagreb
156
Chi 3 C
1.87928
Chi 3 P
11.5282
Chi V 0
19.0683
Chi V 1
10.049
Chi V 2
7.66808
Kappa 1
24.6387
Kappa 2
10.7448
Kappa 3
4.57785
Mol Log P
4.891400000000004
Sc 3 Ch
0
Alog P Mr
115.567
Chi 3 Ch
0
Dipole X
2.56442
Dipole Y
-0.07044
Dipole Z
0.02892
Iac Mean
1.34856
In Ch Ikey
WCERJEZPIONOJU-IRJBIBJCSA-N
Is Chiral
0
Tcm Name
石荠苎
Admet Bbb
0.481
Chi V 3 C
1.09757
Chi V 3 P
6.53916
Es Sum D O
0
Es Sum T N
0
E Adj Equ
446.411
E Adj Mag
600.168
Hba Count
6
Hbd Count
0
Iac Total
83.6113
Jurs Rasa
0.90866
Jurs Rncg
0.14855
Jurs Rncs
0.54119
Jurs Rpcg
0.12721
Jurs Rpcs
0.82962
Jurs Rpsa
0.09133
Jurs Sasa
610.019
Jurs Tasa
554.303
Jurs Tpsa
55.716
Num Atoms
30
Num Bonds
32
Num Rings
3
Shadow Xy
118.599
Shadow Xz
58.9327
Shadow Yz
41.5032
Shadow Nu
2.91309
Tcm Name2
SHI JI NING
V Adj Equ
333.051
V Adj Mag
384
Mol2 Path
/TCM_database/2003_3d_all/422.mol2
Reference
740
Chi V 3 Ch
0
Dipole Mag
2.56555
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
33.535
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.8756
Kappa 2 Am
9.55711
Kappa 3 Am
3.94718
Num Hdonors
0
Num Chains
10
Num Rings3
0
Num Rings4
1
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
7.856
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
6.472
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
14.465
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
169.628
Jurs Dpsa 3
44.5242
Jurs Fnsa 1
0.36096
Jurs Fnsa 2
-0.84775
Jurs Fnsa 3
-0.04372
Jurs Fpsa 1
0.63903
Jurs Fpsa 2
0.53943
Jurs Fpsa 3
0.02927
Jurs Pnsa 1
220.195
Jurs Pnsa 2
-517.142
Jurs Pnsa 3
-26.6686
Jurs Ppsa 1
389.823
Jurs Ppsa 3
17.8556
Jurs Wnsa 1
134.323
Jurs Wnsa 2
-315.466
Jurs Wnsa 3
-16.2683
Jurs Wpsa 1
237.799
Jurs Wpsa 3
10.8923
Num Pi Bonds
0
Tcm Name En
Scabrous Mosla
Admet Psa 2 D
53.58
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
6
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.335
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
0
Admet Alog P98
4.798
Admet Ext Ppb
4.34517
Drug Likeness
0.611
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
8
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
6
Num Fragments
1
Num Hydrogens
32
Num Ring Bonds
16
Organic Count
30
Rad Of Gyration
3.26468
Shadow Xyfrac
0.63966
Shadow Xzfrac
0.62233
Shadow Yzfrac
0.65209
Strain Energy
48.13
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
416.22
Molecular Sasa
659.185
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.609
Shadow Ylength
11.163
Shadow Zlength
5.70151
Admet Bbb Level
1
Isomeric Smiles
C[C@H]1[C@@H]([C@@H]([C@H]1C2=CC(=C(C=C2OC)OC)OC)C3=CC(=C(C=C3OC)OC)OC)C
Molecular Savol
569.93
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.366271
Admet Solubility
-5.711
Canonical Smiles
CC1C(C(C1C2=CC(=C(C=C2OC)OC)OC)C3=CC(=C(C=C3OC)OC)OC)C
Minimized Energy
54.54
Molecular Weight
416.220
Molecular Volume
365.29
Molecular Weight
416.507
Num Macro Chains
0
Molecular Formula
C24H32O6
Molecular Formula
C24H32O6
Molecular Formula
C24H32O6
Num Rotatable Bonds
8
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
30
Num Explicit Bonds
32
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
8
Molecular Polar Sasa
52.8356
Num Bridge Head Atoms
0
Num Chain Assemblies
10
Num Meso Stereo Atoms
4
Molecular Solubility
-6.05
Admet Ext Hepatotoxic
-0.077631
Admet Unknown Alog P98
0
Molecular Surface Area
463.03
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
6
Molecular Polar Surface Area
55.38
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.08
Admet Ext Ppb Applicability#Md
8.84409
Fda Maximum Daily Dose (Fdamdd)
0.020
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.846
Admet Ext Ppb Applicability#Mdpvalue
0.9984
Molecular Fractional Polar Surface Area
0.119
Admet Ext Hepatotoxic Applicability#Md
8.77761
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000438
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.570195
Quantitative Estimate Of Drug Likeness（Qed）
0.611