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Herb: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21226
- Core Entity Id
- 26779
- Source Entity Count
- 1
- Preferred Name
- Henine
- Name En
- Pubchem Id
- 10163
- Smiles Canonical
- C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)CO)O
- Molecular Formula
- C15H10O5
- Molecular Weight
- 270.2400
- Inchikey
- AMIDUPFSOUCLQB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H10O5/c16-6-10-11(17)5-9-12(15(10)20)14(19)8-4-2-1-3-7(8)13(9)18/h1-5,16-17,20H,6H2
- Isomeric Smiles
- C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)CO)O
- Cas Id
- 478-08-0
- Ob Score
- 77.1220
- Mol Logp
- 1.3655
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6200
- Polar Surface Area
- 94.8300
- Molecular Volume
- 190.0200
- Alogp
- 1.7190
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Henine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Henine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Henine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,3-Dihydroxy-2-(hydroxymethyl)anthraquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-Dihydroxy-2-(hydroxymethyl)anthraquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-dihydroxy-2-(hydroxymethyl)anthracene-9,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-dihydroxy-2-(hydroxymethyl)anthracene-9,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
478-08-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
478-08-0
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 1888954
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 1888954
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 1642
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 1642
Role
alias
Source
HERB_v2
Preferred
No
Name
HSDB 7146
Role
alias
Source
HERB_v2
Preferred
No
Name
HSDB 7146
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lucidin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lucidin
Role
alias
Source
HERB_v2
Preferred
No
Name
Lucidin (quinone)
Role
alias
Source
HERB_v2
Preferred
No
Name
Lucidin (quinone)
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 30546
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 30546
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-Dihydroxy-2-hydroxymethylanthraquinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,3-dihydroxy-2-hydroxymethyl-anthraquinone
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
土连翘;杨茜草;羊角藤;洋茜草;广金茜草;香车叶草;茜草科
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TU LIAN QIAO;YANG QIAN CAO;YANG JIAO TENG;GUANG JING QIAN CAO;Galium sp. (Rubiaceae);XIANG CHE YE CAO;Galium
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tall Hymenodictyon;Tall Hymenodictyon ;;Madder ;Wallich Madder;Common Indianmulberry;Sweet Woodruff
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,3-Dihydroxy-2-hydroxymethylanthraquinoline
Role
alias
Source
TCMBank
Preferred
No
Name
1,3-dihydroxy-2-methylol-9,10-anthraquinone
Role
alias
Source
TCMBank
Preferred
No
Name
4-08-00-03576 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
9,10-Anthracenedione, 1,3-dihydroxy-2-(hydroxymethyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
9,10-Anthracenedione, 1,3-dihydroxy-2-(hydroxymethyl)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
ANTHRAQUINONE, 1,3-DIHYDROXY-2-HYDROXYMETHYL-
Role
alias
Source
TCMBank
Preferred
No
Name
C10369
Role
alias
Source
TCMBank
Preferred
No
Name
NSC30546
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: L C666 BV IVJ DQ E1Q FQ
Role
alias
Source
TCMBank
Preferred
No
Name
lucidin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,3-Dihydroxy-2-(hydroxymethyl)anthraquinone1,3-dihydroxy-2-(hydroxymethyl)anthracene-9,10-dione478-08-0BRN 1888954CCRIS 1642HSDB 7146LucidinLucidin (quinone)NSC 305461,3-Dihydroxy-2-hydroxymethylanthraquinone1,3-dihydroxy-2-hydroxymethyl-anthraquinone巴戟天Morinda officinalis13.补虚药(60-62)tonifying and replenishing medicinal2.补阳药(22-23)yang-tonifying medicinal土连翘;杨茜草;羊角藤;洋茜草;广金茜草;香车叶草;茜草科TU LIAN QIAO;YANG QIAN CAO;YANG JIAO TENG;GUANG JING QIAN CAO;Galium sp. (Rubiaceae);XIANG CHE YE CAO;GaliumTall Hymenodictyon;Tall Hymenodictyon ;;Madder ;Wallich Madder;Common Indianmulberry;Sweet Woodruff1,3-Dihydroxy-2-hydroxymethylanthraquinoline1,3-dihydroxy-2-methylol-9,10-anthraquinone4-08-00-03576 (Beilstein Handbook Reference)9,10-Anthracenedione, 1,3-dihydroxy-2-(hydroxymethyl)-9,10-Anthracenedione, 1,3-dihydroxy-2-(hydroxymethyl)- (9CI)ANTHRAQUINONE, 1,3-DIHYDROXY-2-HYDROXYMETHYL-C10369NSC30546WLN: L C666 BV IVJ DQ E1Q FQ
Cross References
Trusted external identifiers retained for this final record.
Cas
478-08-0
Herb
HBIN029042HBIN033654
Npass
NPC1397
Tcmid
13035
Tcmsp
MOL006170
Sym Map
SMIT07829SMIT25116
Tcm Id
20310
Pub Chem
10163
Tcmbank
TCMBANKIN009749TCMBANKIN053256TCMBANKIN058387
Etcm Ingredient
1,3-Dihydroxy-2-hydroxymethylanthraquinone
Itcmdb Generated
ITX-INGREDIENT-222641F1F92EITX-INGREDIENT-A329AE2E1E8BITX-INGREDIENT-19E3F94777C8ITX-INGREDIENT-D22AB027BACE
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.58418
Jx
2.30731
Jy
2.3869
Bic
0.73043
Cic
0.73774
Phi
2.75586
Sic
0.8293
Log D
1.333
Sc 0
20
Sc 1
22
Sc 2
33
Type
Other ingredients
Alog P
1.719
Chi 0
14.4388
Chi 1
9.55774
Chi 2
8.7158
In Ch I
InChI=1S/C15H10O5/c16-6-10-11(17)5-9-12(15(10)20)14(19)8-4-2-1-3-7(8)13(9)18/h1-5,16-17,20H,6H2
Mol Wt
270.24
Pmi X
99.2512
Cas Id
478-08-0
Energy
27.4
Sc 3 C
9
Sc 3 P
49
Smiles
c1(O[H])c(C(=O)c(c([H])c([H])c([H])c2[H])c2C3=O)c3c([H])c(O[H])c1C([H])([H])O[H]
Zagreb
110
37 Flag
37
Chi 3 C
1.46849
Chi 3 P
8.13113
Chi V 0
10.252
Chi V 1
5.92994
Chi V 2
4.50735
C Count
15
Kappa 1
14.9174
Kappa 2
5.65289
Kappa 3
2.29404
Mol Log P
1.3655
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
71.355
Chi 3 Ch
0
Dipole X
-0.55373
Dipole Y
5.67995
Dipole Z
0.00077
Iac Mean
1.45914
In Ch Ikey
AMIDUPFSOUCLQB-UHFFFAOYSA-N
Is Chiral
0
Ob Score
77.12277.1223048
Suppress
0
Tcm Name
巴戟天
Admet Bbb
-1.158
Chi V 3 C
0.5899
Chi V 3 P
3.42835
Es Sum D O
24.698
Es Sum T N
0
E Adj Equ
278.124
E Adj Mag
398.93
Hba Count
2
Hbd Count
3
Iac Total
43.7744
Jurs Rasa
0.56483
Jurs Rncg
0.20266
Jurs Rncs
8.03442
Jurs Rpcg
0.23286
Jurs Rpcs
1.74355
Jurs Rpsa
0.43516
Jurs Sasa
409.217
Jurs Tasa
231.141
Jurs Tpsa
178.077
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
73.9661
Shadow Xz
36.7955
Shadow Yz
22.4314
Shadow Nu
3.85828
Tcm Name2
TU LIAN QIAO;YANG QIAN CAO;YANG JIAO TENG;GUANG JING QIAN CAO;Galium sp. (Rubiaceae);XIANG CHE YE CAO;Galium
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/巴戟天/Structure/1,3-dihydroxy-2-hydroxymethyl-anthraquinone.mol2
Reference
6, 658, 4369
Chi V 3 Ch
0
Dipole Mag
5.70688
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
28.884
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.6816
Kappa 2 Am
4.34624
Kappa 3 Am
1.6513
Num Hdonors
3
Num Chains
5
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
7.391
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.907
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.938
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
-231.454
Jurs Dpsa 3
75.4798
Jurs Fnsa 1
0.7828
Jurs Fnsa 2
-1.51203
Jurs Fnsa 3
-0.16568
Jurs Fpsa 1
0.21719
Jurs Fpsa 2
0.18343
Jurs Fpsa 3
0.01877
Jurs Pnsa 1
320.336
Jurs Pnsa 2
-618.745
Jurs Pnsa 3
-67.7954
Jurs Ppsa 1
88.8816
Jurs Ppsa 3
7.68442
Jurs Wnsa 1
131.087
Jurs Wnsa 2
-253.201
Jurs Wnsa 3
-27.7431
Jurs Wpsa 1
36.3719
Jurs Wpsa 3
3.1446
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
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
-0.631
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
1.719
Admet Ext Ppb
-0.061144
Drug Likeness
0.62
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
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
5
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
16
Organic Count
20
Rad Of Gyration
3.0944
Shadow Xyfrac
0.66913
Shadow Xzfrac
0.82491
Shadow Yzfrac
0.78294
Strain Energy
30.12
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
270.053
Molecular Sasa
426.028
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.1187
Shadow Ylength
8.42617
Shadow Zlength
3.40012
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=CC(=C(C(=C3C2=O)O)CO)O
Molecular Savol
382.509
Molecule Weight
270.25
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.37773
Admet Solubility
-2.439
Canonical Smiles
C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)CO)O
Herb Alias Names
Lucidin478-08-01,3-dihydroxy-2-(hydroxymethyl)anthracene-9,10-dioneLucidin (quinone)1,3-Dihydroxy-2-(hydroxymethyl)anthraquinoneNSC 30546CCRIS 1642HSDB 7146BRN 1888954
Minimized Energy
-2.72
Molecular Weight
270.050
Molecular Volume
190.02
Molecular Weight
270.237
Num Macro Chains
0
Molecular Formula
C15H10O5
Molecular Formula
C15H10O5
Molecular Formula
C15H10O5
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
20
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
176.834
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-1.937
Admet Ext Hepatotoxic
0.590144
Admet Unknown Alog P98
0
Molecular Surface Area
249
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
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
94.83
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.415
Admet Ext Ppb Applicability#Md
9.01513
Fda Maximum Daily Dose (Fdamdd)
0.815
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.8755
Admet Ext Ppb Applicability#Mdpvalue
0.996519
Molecular Fractional Polar Surface Area
0.38
Admet Ext Hepatotoxic Applicability#Md
10.1523
Admet Ext Cyp2 D6 Applicability#Mdpvalue
3.6e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.064037
Quantitative Estimate Of Drug Likeness（Qed）
0.309