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: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16748
- Core Entity Id
- 21786
- Source Entity Count
- 1
- Preferred Name
- Deoxylucidin
- Name En
- Pubchem Id
- 32209
- Smiles Canonical
- C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)CO)O
- Molecular Formula
- C15H10O4
- Molecular Weight
- 254.2410
- Inchikey
- JCZCSQSSSAHDCB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H10O4/c16-7-8-5-6-11-12(13(8)17)15(19)10-4-2-1-3-9(10)14(11)18/h1-6,16-17H,7H2
- Isomeric Smiles
- C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)CO)O
- Cas Id
- 24094-45-9
- Ob Score
- 20.2488
- Mol Logp
- 1.6599
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6920
- Polar Surface Area
- 74.5900
- Molecular Volume
- 182.8100
- Alogp
- 1.9610
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Deoxylucidin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Deoxylucidin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Deoxylucidin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Deoxylucidin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-Hydroxy-2-(hydroxymethyl)-9,10-anthracenedione
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Hydroxy-2-(hydroxymethyl)-9,10-anthracenedione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Hydroxy-2-hydroxymethylanthraquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Hydroxy-2-hydroxymethylanthraquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-hydroxy-2-(hydroxymethyl)anthracene-9,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
1-hydroxy-2-(hydroxymethyl)anthracene-9,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
24094-45-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
24094-45-9
Role
alias
Source
HERB_v2
Preferred
No
Name
9,10-Anthracenedione, 1-hydroxy-2-(hydroxymethyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,10-Anthracenedione, 1-hydroxy-2-(hydroxymethyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
ANTHRAQUINONE, 1-HYDROXY-2-HYDROXYMETHYL-
Role
alias
Source
itcmdb_public
Preferred
No
Name
ANTHRAQUINONE, 1-HYDROXY-2-HYDROXYMETHYL-
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 2218948
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 2218948
Role
alias
Source
HERB_v2
Preferred
No
Name
Digiferrugineol
Role
alias
Source
HERB_v2
Preferred
No
Name
Digiferrugineol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Digiferruginol
Role
alias
Source
HERB_v2
Preferred
No
Name
Digiferruginol
Role
alias
Source
itcmdb_public
Preferred
No
Name
digiferruginol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
巴戟天
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Morinda officinalis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.补阳药(22-23)
Role
level2_name
Source
TCMBank
Preferred
No
Name
yang-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
虎刺;百眼藤;锈毛地黄;广金茜草;金鸡勒; 茜草根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HU CI;BAI YAN TENG;XIU MAO DI HUANG;GUANG JING QIAN CAO;JIN JI LE;Cinchona sp.;QIAN CAO GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Indian Damnacanthus;Littleleaf lndianmulberry;Rusty Foxglove;Wallich Madder;Ledger Cinchona;Rusty Foxglove ;Indian Madder Root;Littleleaf Indianmulberry
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-hydroxy-2-hydroxymethylanthraquinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-Hydroxy-2-(hydroxymethyl)anthra-9,10-quinone #
Role
alias
Source
TCMBank
Preferred
No
Name
1-hydroxy-2-methylol-9,10-anthraquinone
Role
alias
Source
TCMBank
Preferred
No
Name
4-08-00-03278 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
9,10-Anthracenedione, 1-hydroxy-2-(hydroxymethyl)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1N7Z
Role
alias
Source
TCMBank
Preferred
No
Name
ACM24094459
Role
alias
Source
TCMBank
Preferred
No
Name
BG00960207
Role
alias
Source
TCMBank
Preferred
No
Name
C10327
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:4544
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL495276
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID40178818
Role
alias
Source
TCMBank
Preferred
No
Name
JCZCSQSSSAHDCB-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
LS-20690
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-039-338-647
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC4098663
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Hydroxy-2-(hydroxymethyl)-9,10-anthracenedione1-Hydroxy-2-hydroxymethylanthraquinone1-hydroxy-2-(hydroxymethyl)anthracene-9,10-dione24094-45-99,10-Anthracenedione, 1-hydroxy-2-(hydroxymethyl)-ANTHRAQUINONE, 1-HYDROXY-2-HYDROXYMETHYL-BRN 2218948DigiferrugineolDigiferruginol巴戟天Morinda officinalis13.补虚药(60-62)tonifying and replenishing medicinal2.补阳药(22-23)yang-tonifying medicinal虎刺;百眼藤;锈毛地黄;广金茜草;金鸡勒; 茜草根HU CI;BAI YAN TENG;XIU MAO DI HUANG;GUANG JING QIAN CAO;JIN JI LE;Cinchona sp.;QIAN CAO GENIndian Damnacanthus;Littleleaf lndianmulberry;Rusty Foxglove;Wallich Madder;Ledger Cinchona;Rusty Foxglove ;Indian Madder Root;Littleleaf Indianmulberry1-Hydroxy-2-(hydroxymethyl)anthra-9,10-quinone #1-hydroxy-2-methylol-9,10-anthraquinone4-08-00-03278 (Beilstein Handbook Reference)9,10-Anthracenedione, 1-hydroxy-2-(hydroxymethyl)- (9CI)AC1L1N7ZACM24094459BG00960207C10327CHEBI:4544CHEMBL495276DTXSID40178818JCZCSQSSSAHDCB-UHFFFAOYSA-NLS-20690MolPort-039-338-647ZINC4098663
Cross References
Trusted external identifiers retained for this final record.
Cas
24094-45-9
Herb
HBIN023373HBIN002625HBIN023774
Npass
NPC31799
Tcmid
5521
Tcmsp
MOL006148
Sym Map
SMIT07809SMIT15057SMIT23558
Tcm Id
9182
Pub Chem
32209
Tcmbank
TCMBANKIN033073TCMBANKIN052674TCMBANKIN058382
Etcm Ingredient
Deoxylucidin
Itcmdb Generated
ITX-INGREDIENT-F440FC92602BITX-INGREDIENT-6E53DA22F1FCITX-INGREDIENT-BBF0279BB168
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.26082
Jx
2.28126
Jy
2.34732
Bic
0.67123
Cic
0.98709
Phi
2.55181
Sic
0.76762
Log D
1.871
Sc 0
19
Sc 1
21
Sc 2
31
Type
Other ingredients
Alog P
1.961
Chi 0
13.5686
Chi 1
9.14706
Chi 2
8.1764
In Ch I
InChI=1S/C15H10O4/c16-7-8-5-6-11-12(13(8)17)15(19)10-4-2-1-3-9(10)14(11)18/h1-6,16-17H,7H2
Mol Wt
254.241
Pmi X
88.4135
Cas Id
24094-45-9
Energy
26.32
Sc 3 C
8
Sc 3 P
46
Smiles
c1(O[H])c(C(=O)c(c([H])c([H])c([H])c2[H])c2C3=O)c3c([H])c([H])c1C([H])([H])O[H]
Zagreb
104
37 Flag
37
Chi 3 C
1.26337
Chi 3 P
7.74826
Chi V 0
9.88213
Chi V 1
5.78966
Chi V 2
4.3578
C Count
15
Kappa 1
13.9592
Kappa 2
5.41311
Kappa 3
2.17769
Mol Log P
1.6599
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
69.661
Chi 3 Ch
0
Dipole X
-1.49577
Dipole Y
4.14034
Dipole Z
0.00029
Iac Mean
1.41582
In Ch Ikey
JCZCSQSSSAHDCB-UHFFFAOYSA-N
Is Chiral
0
Ob Score
20.2488330720.249
Suppress
0
Tcm Name
巴戟天
Admet Bbb
-0.754
Chi V 3 C
0.53903
Chi V 3 P
3.31983
Es Sum D O
24.628
Es Sum T N
0
E Adj Equ
258.329
E Adj Mag
369.16
Hba Count
2
Hbd Count
2
Iac Total
41.0588
Jurs Rasa
0.62957
Jurs Rncg
0.23661
Jurs Rncs
11.1043
Jurs Rpcg
0.27077
Jurs Rpcs
2.02737
Jurs Rpsa
0.37042
Jurs Sasa
399.746
Jurs Tasa
251.67
Jurs Tpsa
148.076
Num Atoms
19
Num Bonds
21
Num Rings
3
Shadow Xy
71.0381
Shadow Xz
36.5789
Shadow Yz
22.3467
Shadow Nu
3.83565
Tcm Name2
HU CI;BAI YAN TENG;XIU MAO DI HUANG;GUANG JING QIAN CAO;JIN JI LE;Cinchona sp.;QIAN CAO GEN
V Adj Equ
187.272
V Adj Mag
226.477
Mol2 Path
/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/巴戟天/Structure/digiferruginol.mol2
Reference
658, 660, 4369
Chi V 3 Ch
0
Dipole Mag
4.40224
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
19.126
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.7715
Kappa 2 Am
4.11879
Kappa 3 Am
1.54304
Num Hdonors
2
Num Chains
4
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
9.432
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.71
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.678
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
-235.025
Jurs Dpsa 3
66.1784
Jurs Fnsa 1
0.79396
Jurs Fnsa 2
-1.3139
Jurs Fnsa 3
-0.14832
Jurs Fpsa 1
0.20603
Jurs Fpsa 2
0.14963
Jurs Fpsa 3
0.01723
Jurs Pnsa 1
317.386
Jurs Pnsa 2
-525.227
Jurs Pnsa 3
-59.2882
Jurs Ppsa 1
82.3604
Jurs Ppsa 3
6.89023
Jurs Wnsa 1
126.874
Jurs Wnsa 2
-209.957
Jurs Wnsa 3
-23.7003
Jurs Wpsa 1
32.9233
Jurs Wpsa 3
2.75434
Num Pi Bonds
0
Tcm Name En
Morinda officinalis
Level1 Name
13.补虚药(60-62)
Level2 Name
2.补阳药(22-23)
Admet Psa 2 D
76.232
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
2
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.387
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
4
Num H Donors
2
Admet Alog P98
1.961
Admet Ext Ppb
-0.796131
Drug Likeness
0.692
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
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
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
4
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
16
Organic Count
19
Rad Of Gyration
2.97032
Shadow Xyfrac
0.64898
Shadow Xzfrac
0.82491
Shadow Yzfrac
0.78306
Strain Energy
29.84
Es Count Ss Ch2
1
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
254.058
Molecular Sasa
416.392
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.0416
Shadow Ylength
8.39311
Shadow Zlength
3.40009
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yang-tonifying medicinal
Admet Bbb Level
3
Isomeric Smiles
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)CO)O
Molecular Savol
373.376
Molecule Weight
254.25
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.92049
Admet Solubility
-2.728
Canonical Smiles
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)CO)O
Herb Alias Names
Digiferruginol24094-45-9Digiferrugineol1-Hydroxy-2-hydroxymethylanthraquinone1-hydroxy-2-(hydroxymethyl)anthracene-9,10-dioneBRN 2218948ANTHRAQUINONE, 1-HYDROXY-2-HYDROXYMETHYL-1-Hydroxy-2-(hydroxymethyl)-9,10-anthracenedione9,10-Anthracenedione, 1-hydroxy-2-(hydroxymethyl)-
Minimized Energy
-3.52
Molecular Weight
254.060
Molecular Volume
182.81
Molecular Weight
254.238
Molecule Formula
C15H10O4
Num Macro Chains
0
Molecular Formula
C15H10O4
Molecular Formula
C15H10O4
Molecular Formula
C15H10O4
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
19
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
141.333
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.54
Admet Ext Hepatotoxic
0.504063
Admet Unknown Alog P98
0
Molecular Surface Area
237.7
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
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
74.59
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.339
Admet Ext Ppb Applicability#Md
8.96355
Fda Maximum Daily Dose (Fdamdd)
0.556
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.1272
Admet Ext Ppb Applicability#Mdpvalue
0.997228
Molecular Fractional Polar Surface Area
0.313
Admet Ext Hepatotoxic Applicability#Md
10.4377
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1.9e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.031674
Quantitative Estimate Of Drug Likeness（Qed）
0.354