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Herb: 1Ingredient: 1Reference: 2Target: 12Links: 16
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12985
- Core Entity Id
- 17601
- Source Entity Count
- 1
- Preferred Name
- Brazilin
- Name En
- Pubchem Id
- 44135406
- Smiles Canonical
- C1C2=CC(=C(C=C2C3C1(COC4=C3C=CC(=C4)O)O)O)O
- Molecular Formula
- C16H14O5
- Molecular Weight
- 286.2830
- Inchikey
- UWHUTZOCTZJUKC-JKSUJKDBSA-N
- Inchi
- InChI=1S/C16H14O5/c17-9-1-2-10-14(4-9)21-7-16(20)6-8-3-12(18)13(19)5-11(8)15(10)16/h1-5,15,17-20H,6-7H2/t15-,16+/m0/s1
- Isomeric Smiles
- C1C2=CC(=C(C=C2[C@H]3[C@@]1(COC4=C3C=CC(=C4)O)O)O)O
- Cas Id
- 474-67-7
- Ob Score
- Mol Logp
- 1.6149
- Num H Donors
- 4
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5520
- Polar Surface Area
- 90.1500
- Molecular Volume
- 219.1700
- Alogp
- 1.9330
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Brazilin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Brazilin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Brazilin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Brazilin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
brazilin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-BRAZILIN
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-BRAZILIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6aS,11bR)-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,6a,9,10-tetrol
Role
alias
Source
HERB_v2
Preferred
No
Name
(6aS,11bR)-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,6a,9,10-tetrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
474-07-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
474-07-7
Role
alias
Source
HERB_v2
Preferred
No
Name
7,11b-dihydrobenz[b]indeno[1,2-d]pyran-3,6a,9,10 (6H)-tetrol
Role
alias
Source
TCMBank
Preferred
No
Name
BRASILINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRASILINE
Role
alias
Source
HERB_v2
Preferred
No
Name
Brasilin
Role
alias
Source
HERB_v2
Preferred
No
Name
Brasilin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Braziletto
Role
alias
Source
itcmdb_public
Preferred
No
Name
Braziletto
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3170
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3170
Role
alias
Source
itcmdb_public
Preferred
No
Name
Natural Red 24
Role
alias
Source
HERB_v2
Preferred
No
Name
Natural Red 24
Role
alias
Source
itcmdb_public
Preferred
No
Name
Superbresiline
Role
alias
Source
HERB_v2
Preferred
No
Name
Superbresiline
Role
alias
Source
itcmdb_public
Preferred
No
Name
brasilin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-BRAZILIN(6aS,11bR)-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,6a,9,10-tetrol474-07-77,11b-dihydrobenz[b]indeno[1,2-d]pyran-3,6a,9,10 (6H)-tetrolBRASILINEBrasilinBrazilettoCHEBI:3170Natural Red 24Superbresiline
Cross References
Trusted external identifiers retained for this final record.
Cas
474-07-7474-67-7
Herb
HBIN018819HBIN018810
Tcmid
231372594
Sym Map
SMIT22688SMIT22686
Tcm Id
1036810369103701186311864118651186611867118681186912553125541255512556125571255812559139391526316495165541655516556165571655819718197191972019721197221972321037219206125
Pub Chem
4413540673384222515
Tcmbank
TCMBANKIN036854TCMBANKIN008731
Etcm Ingredient
BrazilinBrasilin
Itcmdb Generated
ITX-INGREDIENT-B8D16C7B8445ITX-INGREDIENT-35ED4F1D0B9BITX-INGREDIENT-49500E160C4CITX-INGREDIENT-D855D968A003
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.30875
Jx
1.8946
Jy
1.96214
Bic
0.6743
Cic
1.08356
Phi
2.54383
Sic
0.7533
Log D
1.933
Sc 0
21
Sc 1
24
Sc 2
38
Type
Other ingredients
Alog P
1.933
Chi 0
14.7757
Chi 1
9.97698
Chi 2
10.1147
In Ch I
InChI=1S/C16H14O5/c17-9-1-2-10-14(4-9)21-7-16(20)6-8-3-12(18)13(19)5-11(8)15(10)16/h1-5,15,17-20H,6-7H2/t15-,16+/m0/s1
Mol Wt
286.283
Pmi X
139.476
Cas Id
474-67-7
Energy
52.27
Sc 3 C
12
Sc 3 P
54
Smiles
C1C2=CC(=C(C=C2C3C1(COC4=C3C=CC(=C4)O)O)O)O
Zagreb
124
37 Flag
37
Chi 3 C
2.26438
Chi 3 P
8.74082
Chi V 0
11.0754
Chi V 1
6.70664
Chi V 2
5.7639
C Count
16
Kappa 1
14.5833
Kappa 2
5
Kappa 3
2.22222
Mol Log P
1.6149
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
74.64
Chi 3 Ch
0
Dipole X
-1.68342
Dipole Y
-1.39789
Dipole Z
0.54271
Iac Mean
1.44606
In Ch Ikey
UWHUTZOCTZJUKC-JKSUJKDBSA-N
Is Chiral
0
Suppress
0
Admet Bbb
-1.015
Chi V 3 C
1.04217
Chi V 3 P
4.36708
Es Sum D O
0
Es Sum T N
0
E Adj Equ
324.142
E Adj Mag
474.842
Hba Count
1
Hbd Count
3
Iac Total
50.6123
Jurs Rasa
0.52673
Jurs Rncg
0.19118
Jurs Rncs
7.66127
Jurs Rpcg
0.17431
Jurs Rpcs
0
Jurs Rpsa
0.47326
Jurs Sasa
434.687
Jurs Tasa
228.967
Jurs Tpsa
205.721
Num Atoms
21
Num Bonds
24
Num Rings
4
Shadow Xy
66.796
Shadow Xz
51.3616
Shadow Yz
36.6999
Shadow Nu
2.131
V Adj Equ
218.92
V Adj Mag
268.078
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/3.活血疗伤药(9-9)/苏木/structure/Brazilin.mol2
Chi V 3 Ch
0
Dipole Mag
2.25444
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
39.816
Es Sum Ss O
5.577
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.9415
Kappa 2 Am
4.12784
Kappa 3 Am
1.76274
Num Hdonors
4
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
7.771
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.583
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
-248.712
Jurs Dpsa 3
83.3569
Jurs Fnsa 1
0.78608
Jurs Fnsa 2
-1.58736
Jurs Fnsa 3
-0.18022
Jurs Fpsa 1
0.21391
Jurs Fpsa 2
0.12701
Jurs Fpsa 3
0.01154
Jurs Pnsa 1
341.7
Jurs Pnsa 2
-690.002
Jurs Pnsa 3
-78.3382
Jurs Ppsa 1
92.9876
Jurs Ppsa 3
5.0187
Jurs Wnsa 1
148.533
Jurs Wnsa 2
-299.935
Jurs Wnsa 3
-34.0526
Jurs Wpsa 1
40.4205
Jurs Wpsa 3
2.18156
Num Pi Bonds
0
Admet Psa 2 D
92.192
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
4
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.449
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.345
Es Sum Sss Nh
0
Es Sum Ssss C
-1.105
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
4
Admet Alog P98
1.934
Admet Ext Ppb
-6.496
Drug Likeness
0.552
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
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
14
Num Ring Bonds
20
Organic Count
21
Rad Of Gyration
2.8618
Shadow Xyfrac
0.5606
Shadow Xzfrac
0.63587
Shadow Yzfrac
0.65638
Strain Energy
33.35
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
286.084
Molecular Sasa
435.798
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.1197
Shadow Ylength
9.0817
Shadow Zlength
6.1566
Admet Bbb Level
3
Isomeric Smiles
C1C2=CC(=C(C=C2[C@H]3[C@@]1(COC4=C3C=CC(=C4)O)O)O)O
Molecular Savol
386.443
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.26486
Admet Solubility
-2.588
Canonical Smiles
C1C2=CC(=C(C=C2C3C1(COC4=C3C=CC(=C4)O)O)O)O
Herb Alias Names
474-07-7BrasilinBrazilettoNatural Red 24Superbresiline(+)-BRAZILINBRASILINE(6aS,11bR)-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,6a,9,10-tetrolCHEBI:3170
Minimized Energy
18.92
Molecular Weight
286.080
Molecular Volume
219.17
Molecular Weight
286.28 g/mol
Num Macro Chains
0
Molecular Formula
C16H14O5
Molecular Formula
C16H14O5
Molecular Formula
C16H14O5
Num Rotatable Bonds
0
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
164.688
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-1.965
Admet Ext Hepatotoxic
-0.359636
Admet Unknown Alog P98
0
Molecular Surface Area
258.37
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
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
90.15
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.377
Admet Ext Ppb Applicability#Md
10.6153
Fda Maximum Daily Dose (Fdamdd)
0.947
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.2799
Admet Ext Ppb Applicability#Mdpvalue
0.682643
Molecular Fractional Polar Surface Area
0.348
Admet Ext Hepatotoxic Applicability#Md
10.3528
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000156
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.039404
Quantitative Estimate Of Drug Likeness（Qed）
0.552