Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 2Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25643
- Core Entity Id
- 31697
- Source Entity Count
- 1
- Preferred Name
- Marchantin a
- Name En
- Pubchem Id
- 442710
- Smiles Canonical
- C1CC2=C(C(=CC=C2)O)OC3=CC=CC(=C3)CCC4=CC(=C(C(=C4)OC5=CC=C1C=C5)O)O
- Molecular Formula
- C28H24O5
- Molecular Weight
- 440.4950
- Inchikey
- LLMFFOXSSQHNFR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C28H24O5/c29-24-6-2-4-21-12-9-18-10-13-22(14-11-18)32-26-17-20(16-25(30)27(26)31)8-7-19-3-1-5-23(15-19)33-28(21)24/h1-6,10-11,13-17,29-31H,7-9,12H2
- Isomeric Smiles
- C1CC2=C(C(=CC=C2)O)OC3=CC=CC(=C3)CCC4=CC(=C(C(=C4)OC5=CC=C1C=C5)O)O
- Cas Id
- Ob Score
- Mol Logp
- 6.2718
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.2810
- Polar Surface Area
- 79.1500
- Molecular Volume
- 337.5100
- Alogp
- 7.2560
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Marchantin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Marchantin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Marchantin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
marchantin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaene-4,5,17-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaene-4,5,17-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50615500
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50615500
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6693
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6693
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2040589
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2040589
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101317897
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101317897
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27107299
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27107299
Role
alias
Source
itcmdb_public
Preferred
No
Name
地梭罗;地钱
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DI SUO LUO; DI QIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Marchantia polymorpha; Marchantia Polymorpha Lichen
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaene-4,5,17-triolBDBM50615500CHEBI:6693CHEMBL2040589DTXSID101317897Q27107299地梭罗;地钱DI SUO LUO; DI QIANMarchantia polymorpha; Marchantia Polymorpha Lichen
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034471
Npass
NPC66840
Tcmid
13543
Pub Chem
442710
Tcmbank
TCMBANKIN006356TCMBANKIN053526
Etcm Ingredient
Marchantin A
Itcmdb Generated
ITX-INGREDIENT-744468959916ITX-INGREDIENT-FC9D96804BCA
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.19229
Jx
1.51805
Jy
1.56425
Bic
0.56855
Cic
1.8521
Phi
6.04747
Sic
0.63283
Log D
7.042
Sc 0
33
Sc 1
37
Sc 2
52
Alog P
7.256
Chi 0
22.7859
Chi 1
16.0468
Chi 2
14.6775
In Ch I
InChI=1S/C28H24O5/c29-24-6-2-4-21-12-9-18-10-13-22(14-11-18)32-26-17-20(16-25(30)27(26)31)8-7-19-3-1-5-23(15-19)33-28(21)24/h1-6,10-11,13-17,29-31H,7-9,12H2
Mol Wt
440.4950000000001
Pmi X
420.75
Energy
494.62
Sc 3 C
11
Sc 3 P
68
Smiles
C1CC2=C(C(=CC=C2)O)OC3=CC=CC(=C3)CCC4=CC(=C(C(=C4)OC5=CC=C1C=C5)O)O
Zagreb
178
Chi 3 C
2.15389
Chi 3 P
12.5813
Chi V 0
17.9921
Chi V 1
10.943
Chi V 2
8.22255
Kappa 1
24.6837
Kappa 2
11.3728
Kappa 3
6.22837
Mol Log P
6.271800000000006
Sc 3 Ch
0
Alog P Mr
126.24
Chi 3 Ch
0
Dipole X
0.72266
Dipole Y
0.92581
Dipole Z
-0.04364
Iac Mean
1.33719
In Ch Ikey
LLMFFOXSSQHNFR-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
地梭罗;地钱
Chi V 3 C
0.88665
Chi V 3 P
5.84529
Es Sum D O
0
Es Sum T N
0
E Adj Equ
530.912
E Adj Mag
696.846
Hba Count
2
Hbd Count
3
Iac Total
76.2201
Jurs Rasa
0.76675
Jurs Rncg
0.14462
Jurs Rncs
4.46298
Jurs Rpcg
0.18078
Jurs Rpcs
1.44095
Jurs Rpsa
0.23324
Jurs Sasa
595.346
Jurs Tasa
456.485
Jurs Tpsa
138.861
Num Atoms
33
Num Bonds
37
Num Rings
5
Shadow Xy
122.875
Shadow Xz
52.9907
Shadow Yz
37.7282
Shadow Nu
3.63641
Tcm Name2
DI SUO LUO; DI QIAN
V Adj Equ
390.118
V Adj Mag
459.5
Mol2 Path
/TCM_database/2003_3d_all/5198.mol2
Reference
1244
Chi V 3 Ch
0
Dipole Mag
1.17527
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
30.968
Es Sum Ss O
12.022
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.5218
Kappa 2 Am
9.27278
Kappa 3 Am
4.87989
Num Hdonors
3
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
24.097
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
5.467
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
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-491.973
Jurs Dpsa 3
70.7572
Jurs Fnsa 1
0.91318
Jurs Fnsa 2
-2.26129
Jurs Fnsa 3
-0.10971
Jurs Fpsa 1
0.08681
Jurs Fpsa 2
0.06373
Jurs Fpsa 3
0.00914
Jurs Pnsa 1
543.659
Jurs Pnsa 2
-1346.25
Jurs Pnsa 3
-65.3128
Jurs Ppsa 1
51.6866
Jurs Ppsa 3
5.44441
Jurs Wnsa 1
323.665
Jurs Wnsa 2
-801.483
Jurs Wnsa 3
-38.8837
Jurs Wpsa 1
30.7714
Jurs Wpsa 3
3.24131
Num Pi Bonds
0
Tcm Name En
Marchantia polymorpha; Marchantia Polymorpha Lichen
Admet Psa 2 D
80.306
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
3
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.777
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
3
Admet Alog P98
7.256
Admet Ext Ppb
0.565659
Drug Likeness
0.281
Es Count Aa Ch
13
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
11
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
0
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
5
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
34
Organic Count
33
Rad Of Gyration
3.96003
Shadow Xyfrac
0.63212
Shadow Xzfrac
0.71241
Shadow Yzfrac
0.70579
Strain Energy
164.13
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
440.162
Molecular Sasa
680.236
Num Metal Atoms
0
Num Rings9 Plus
1
Shadow Xlength
16.4464
Shadow Ylength
11.8192
Shadow Zlength
4.52269
Admet Bbb Level
4
Isomeric Smiles
C1CC2=C(C(=CC=C2)O)OC3=CC=CC(=C3)CCC4=CC(=C(C(=C4)OC5=CC=C1C=C5)O)O
Molecular Savol
602.192
Num Atom Classes
31
Num Bridge Bonds
29
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.94747
Admet Solubility
-7.673
Canonical Smiles
C1CC2=C(C(=CC=C2)O)OC3=CC=CC(=C3)CCC4=CC(=C(C(=C4)OC5=CC=C1C=C5)O)O
Herb Alias Names
CHEBI:66932,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaene-4,5,17-triolCHEMBL2040589DTXSID101317897BDBM50615500Q27107299
Minimized Energy
330.49
Molecular Weight
440.160
Molecular Volume
337.51
Molecular Weight
440.5 g/mol
Num Macro Chains
0
Molecular Formula
C28H24O5
Molecular Formula
C28H24O5
Molecular Formula
C28H24O5
Num Rotatable Bonds
0
Num Aromatic Bonds
24
Num Aromatic Rings
4
Num Explicit Atoms
33
Num Explicit Bonds
37
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
135.217
Num Bridge Head Atoms
6
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-6.919
Admet Ext Hepatotoxic
0.26322
Admet Unknown Alog P98
0
Molecular Surface Area
419.17
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
79.15
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.198
Admet Ext Ppb Applicability#Md
10.8217
Fda Maximum Daily Dose (Fdamdd)
0.966
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.3309
Admet Ext Ppb Applicability#Mdpvalue
0.579763
Molecular Fractional Polar Surface Area
0.188
Admet Ext Hepatotoxic Applicability#Md
9.24218
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000138
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.339577
Quantitative Estimate Of Drug Likeness（Qed）
0.281