Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26658
- Core Entity Id
- 32820
- Source Entity Count
- 1
- Preferred Name
- Morindon
- Name En
- Pubchem Id
- 442756
- Smiles Canonical
- Cc1ccc2c(c1O)C(=O)c1ccc(O)c(O)c1C2=O
- Molecular Formula
- C15H10O5
- Molecular Weight
- 270.2400
- Inchikey
- BATFHSIVMJJJAF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H10O5/c1-6-2-3-7-10(12(6)17)13(18)8-4-5-9(16)15(20)11(8)14(7)19/h2-5,16-17,20H,1H3
- Isomeric Smiles
- CC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3O)O)O
- Cas Id
- 478-29-5
- Ob Score
- 18.7919
- Mol Logp
- 1.8872
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5420
- Polar Surface Area
- 94.8300
- Molecular Volume
- 195.1600
- Alogp
- 2.5680
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Morindon
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Morindon
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Morindon
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Morindon
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Morindon
Role
preferred
Source
TCMBank
Preferred
Yes
Name
土连翘;海巴戟
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TU LIAN QIAO;HAI BA JI;RAN SE JI YAN TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tall Hymenodictyon ;Indianmulberry ;Dyed Morinda
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,2,5-Trihydroxy-6-methyl-9,10-anthracenedione
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,5-Trihydroxy-6-methyl-9,10-anthracenedione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,5-trihydroxy-6-methylanthracene-9,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,5-trihydroxy-6-methylanthracene-9,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
478-29-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
478-29-5
Role
alias
Source
HERB_v2
Preferred
No
Name
9,10-Anthracenedione, 1,2,5-trihydroxy-6-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
9,10-Anthracenedione, 1,2,5-trihydroxy-6-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9DCT
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9DCT
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10376
Role
alias
Source
HERB_v2
Preferred
No
Name
C10376
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80197280
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80197280
Role
alias
Source
HERB_v2
Preferred
No
Name
Morindone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Morindone
Role
alias
Source
HERB_v2
Preferred
No
Name
PB6GBU5T6V
Role
alias
Source
itcmdb_public
Preferred
No
Name
PB6GBU5T6V
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
土连翘;海巴戟TU LIAN QIAO;HAI BA JI;RAN SE JI YAN TENGTall Hymenodictyon ;Indianmulberry ;Dyed Morinda1,2,5-Trihydroxy-6-methyl-9,10-anthracenedione1,2,5-trihydroxy-6-methylanthracene-9,10-dione478-29-59,10-Anthracenedione, 1,2,5-trihydroxy-6-methyl-AC1L9DCTC10376DTXSID80197280MorindonePB6GBU5T6V
Cross References
Trusted external identifiers retained for this final record.
Cas
478-29-5
Herb
HBIN035753HBIN035754
Npass
NPC3356
Tcmid
1496631705
Tcmsp
MOL003864
Sym Map
SMIT05874SMIT19388
Tcm Id
11933
Pub Chem
442756
Tcmbank
TCMBANKIN056681TCMBANKIN059743
Etcm Ingredient
Morindon
Itcmdb Generated
ITX-INGREDIENT-26ABE20FCD61ITX-INGREDIENT-65300DAAF6FD
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.92192
Jx
2.33472
Jy
2.41555
Bic
0.59547
Cic
1.4
Phi
2.58452
Sic
0.67607
Log D
1.923
Sc 0
20
Sc 1
22
Sc 2
34
Alog P
2.568
Chi 0
14.6019
Chi 1
9.43042
Chi 2
9.02814
In Ch I
InChI=1S/C15H10O5/c1-6-2-3-7-10(12(6)17)13(18)8-4-5-9(16)15(20)11(8)14(7)19/h2-5,16-17,20H,1H3
Mol Wt
270.24
Pmi X
100.553
Cas Id
478-29-5
Energy
26.69
Sc 3 C
10
Sc 3 P
50
Smiles
C([H])([H])([H])c1c([H])c([H])c(C(=O)c(c(O[H])c(O[H])c([H])c2[H])c2C3=O)c3c1O[H]
Zagreb
112
Chi 3 C
1.73559
Chi 3 P
8.47377
Chi V 0
10.4675
Chi V 1
5.90043
Chi V 2
4.66773
Kappa 1
14.9174
Kappa 2
5.32525
Kappa 3
2.2032
Mol Log P
1.887220000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
71.274
Chi 3 Ch
0
Dipole X
1.50801
Dipole Y
-0.12483
Dipole Z
0.00007
Iac Mean
1.45914
In Ch Ikey
BATFHSIVMJJJAF-UHFFFAOYSA-N
Is Chiral
0
Ob Score
18.7918700318.792
Suppress
1
Tcm Name
土连翘;海巴戟
Admet Bbb
-0.896
Chi V 3 C
0.69209
Chi V 3 P
3.47966
Es Sum D O
24.74
Es Sum T N
0
E Adj Equ
283.399
E Adj Mag
413.947
Hba Count
2
Hbd Count
3
Iac Total
43.7744
Jurs Rasa
0.57258
Jurs Rncg
0.19022
Jurs Rncs
5.99217
Jurs Rpcg
0.21899
Jurs Rpcs
1.63966
Jurs Rpsa
0.42741
Jurs Sasa
404.102
Jurs Tasa
231.382
Jurs Tpsa
172.72
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
74.1922
Shadow Xz
37.7609
Shadow Yz
21.9041
Shadow Nu
3.96604
Tcm Name2
TU LIAN QIAO;HAI BA JI;RAN SE JI YAN TENG
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/5998.mol2
Reference
6658
Chi V 3 Ch
0
Dipole Mag
1.51317
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
29.254
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.6816
Kappa 2 Am
4.07602
Kappa 3 Am
1.58273
Num Hdonors
3
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
5.34
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.143
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.149
Es Sum S Ch3
1.622
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-291.551
Jurs Dpsa 3
70.9622
Jurs Fnsa 1
0.86073
Jurs Fnsa 2
-1.62827
Jurs Fnsa 3
-0.16088
Jurs Fpsa 1
0.13926
Jurs Fpsa 2
0.12512
Jurs Fpsa 3
0.01473
Jurs Pnsa 1
347.826
Jurs Pnsa 2
-657.986
Jurs Pnsa 3
-65.0091
Jurs Ppsa 1
56.2756
Jurs Ppsa 3
5.95315
Jurs Wnsa 1
140.557
Jurs Wnsa 2
-265.893
Jurs Wnsa 3
-26.2703
Jurs Wpsa 1
22.7411
Jurs Wpsa 3
2.40568
Num Pi Bonds
0
Tcm Name En
Tall Hymenodictyon ;Indianmulberry ;Dyed Morinda
Admet Psa 2 D
97.048
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
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
2.568
Admet Ext Ppb
-2.25716
Drug Likeness
0.542
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
2
Es Count S Ch3
1
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
10
Num Ring Bonds
16
Organic Count
20
Rad Of Gyration
2.82981
Shadow Xyfrac
0.66876
Shadow Xzfrac
0.82352
Shadow Yzfrac
0.78306
Strain Energy
30.19
Es Count Ss Ch2
0
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
270.053
Molecular Sasa
420.743
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.4853
Shadow Ylength
8.22664
Shadow Zlength
3.40018
Admet Bbb Level
3
Isomeric Smiles
CC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3O)O)O
Molecular Savol
377.91
Molecule Weight
270.25
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.16358
Admet Solubility
-3.306
Canonical Smiles
CC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3O)O)O
Herb Alias Names
Morindone478-29-59,10-Anthracenedione, 1,2,5-trihydroxy-6-methyl-1,2,5-trihydroxy-6-methylanthracene-9,10-dionePB6GBU5T6VDTXSID80197280C103761,2,5-Trihydroxy-6-methyl-9,10-anthracenedione1,2,5-trihydroxy-6-methyl-anthracene-9,10-dioneAC1L9DCT
Minimized Energy
-3.5
Molecular Weight
270.050
Molecular Volume
195.16
Molecular Weight
270.237
Num Macro Chains
0
Molecular Formula
C15H10O5
Molecular Formula
C15H10O5
Molecular Formula
C15H10O5
Num Rotatable Bonds
0
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
20
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
5874.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
176.834
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.216
Admet Ext Hepatotoxic
2.00045
Admet Unknown Alog P98
0
Molecular Surface Area
250.56
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
94.83
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.42
Admet Ext Ppb Applicability#Md
8.9826
Fda Maximum Daily Dose (Fdamdd)
0.873
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.7841
Admet Ext Ppb Applicability#Mdpvalue
0.996983
Molecular Fractional Polar Surface Area
0.378
Admet Ext Hepatotoxic Applicability#Md
8.58908
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000506
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.663355
Quantitative Estimate Of Drug Likeness（Qed）
0.503