ITCMDBv1
IngredientID 30786

Protosappanin a

C15H12O5

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Herb: 2Ingredient: 1Target: 6Links: 8
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
30786
Core Entity Id
37400
Source Entity Count
1
Preferred Name
Protosappanin a
Name En
Pubchem Id
128001
Smiles Canonical
O=C1COc2cc(O)ccc2-c2cc(O)c(O)cc2C1
Molecular Formula
C15H12O5
Molecular Weight
272.2560
Inchikey
MUKYVRVYBBYJSI-UHFFFAOYSA-N
Inchi
InChI=1S/C15H12O5/c16-9-1-2-11-12-6-14(19)13(18)4-8(12)3-10(17)7-20-15(11)5-9/h1-2,4-6,16,18-19H,3,7H2
Isomeric Smiles
C1C(=O)COC2=C(C=CC(=C2)O)C3=CC(=C(C=C31)O)O
Cas Id
102036-28-2
Ob Score
Mol Logp
1.9744
Num H Donors
3
Num H Acceptors
5
Num Rotatable Bonds
0
Drug Likeness
0.6380
Polar Surface Area
86.9900
Molecular Volume
200.3100
Alogp
2.0570

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Protosappanin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Protosappanin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Protosappanin A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Protosappanin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Protosappanin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
苏木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SU MU
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
102036-28-2
Role
alias
Source
HERB_v2
Preferred
No
Name
102036-28-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,10,11-trihydroxy-6H-dibenzo[b,d]oxocin-7(8H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,10,11-trihydroxy-6H-dibenzo[b,d]oxocin-7(8H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,14,15-trihydroxy-8-oxatricyclo(10.4.0.02,7)hexadeca-1(16),2(7),3,5,12,14-hexaen-10-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,14,15-trihydroxy-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-10-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6H-Dibenz(b,d)oxocin-7(8H)-one, 3,10,11-trihydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
6H-Dibenz(b,d)oxocin-7(8H)-one, 3,10,11-trihydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:69202
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:69202
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10144540
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10144540
Role
alias
Source
HERB_v2
Preferred
No
Name
PTA
Role
alias
Source
itcmdb_public
Preferred
No
Name
PTA
Role
alias
Source
HERB_v2
Preferred
No
Name
Sappanol B
Role
alias
Source
HERB_v2
Preferred
No
Name
Sappanol B
Role
alias
Source
itcmdb_public
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.活血疗伤药(9-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating trauma-curing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
Sappan Caesalpinia
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

苏木SU MU102036-28-23,10,11-trihydroxy-6H-dibenzo[b,d]oxocin-7(8H)-one5,14,15-trihydroxy-8-oxatricyclo(10.4.0.02,7)hexadeca-1(16),2(7),3,5,12,14-hexaen-10-one5,14,15-trihydroxy-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-10-one6H-Dibenz(b,d)oxocin-7(8H)-one, 3,10,11-trihydroxy-CHEBI:69202DTXSID10144540PTASappanol B8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal3.活血疗伤药(9-9)blood-activating trauma-curing medicinalSappan Caesalpinia

Cross References

Trusted external identifiers retained for this final record.

Cas
102036-28-2
Herb
HBIN040939
Npass
NPC223592
Tcmid
17971
Sym Map
SMIT26281
Tcm Id
152923504
Pub Chem
128001
Tcmbank
TCMBANKIN041899TCMBANKIN052211
Etcm Ingredient
Protosappanin A
Itcmdb Generated
ITX-INGREDIENT-D578D8AD2727ITX-INGREDIENT-E479DA09A87EITX-INGREDIENT-6D0BE89AFB60

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.34643
Jx
2.21193
Jy
2.29833
Bic
0.68885
Cic
0.97548
Phi
3.11447
Sic
0.77429
Log D
1.778
Sc 0
20
Sc 1
22
Sc 2
32
Type
Other ingredients
Alog P
2.057
Chi 0
14.2757
Chi 1
9.54171
Chi 2
9.11028
In Ch I
InChI=1S/C15H12O5/c16-9-1-2-11-12-6-14(19)13(18)4-8(12)3-10(17)7-20-15(11)5-9/h1-2,4-6,16,18-19H,3,7H2
Mol Wt
272.256
Pmi X
170.338
Cas Id
102036-28-2
Energy
93.46
Sc 3 C
8
Sc 3 P
42
Smiles
c12c(c([H])c([H])c(O[H])c1[H])c3c(c([H])c(O[H])c(O[H])c3[H])C([H])([H])C(=O)C([H])([H])O2
Zagreb
108
37 Flag
37
Chi 3 C
1.65425
Chi 3 P
7.48412
Chi V 0
10.4591
Chi V 1
6.07113
Chi V 2
4.68265
C Count
15
Kappa 1
14.9174
Kappa 2
6.01171
Kappa 3
3.12244
Mol Log P
1.974400000000001
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
71.039
Chi 3 Ch
0
Dipole X
-3.35876
Dipole Y
-3.06305
Dipole Z
-0.68125
Iac Mean
1.46148
In Ch Ikey
MUKYVRVYBBYJSI-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
苏木
Admet Bbb
-0.921
Chi V 3 C
0.61102
Chi V 3 P
3.23203
Es Sum D O
11.757
Es Sum T N
0
E Adj Equ
272.747
E Adj Mag
384
Hba Count
2
Hbd Count
3
Iac Total
46.7674
Jurs Rasa
0.5061
Jurs Rncg
0.19211
Jurs Rncs
10.2098
Jurs Rpcg
0.23768
Jurs Rpcs
1.14814
Jurs Rpsa
0.49389
Jurs Sasa
425.206
Jurs Tasa
215.2
Jurs Tpsa
210.006
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
73.6433
Shadow Xz
39.9245
Shadow Yz
31.33
Shadow Nu
2.81835
Tcm Name2
SU MU
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/3.活血疗伤药(9-9)/苏木/structure/Protosappanin A.mol2
Reference
508, 4494
Chi V 3 Ch
0
Dipole Mag
4.59647
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
28.75
Es Sum Ss O
5.394
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.9574
Kappa 2 Am
4.80725
Kappa 3 Am
2.38302
Num Hdonors
3
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
1
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
7.336
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.726
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.148
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
-245.028
Jurs Dpsa 3
82.5507
Jurs Fnsa 1
0.78812
Jurs Fnsa 2
-1.48026
Jurs Fnsa 3
-0.17675
Jurs Fpsa 1
0.21187
Jurs Fpsa 2
0.14521
Jurs Fpsa 3
0.0174
Jurs Pnsa 1
335.117
Jurs Pnsa 2
-629.415
Jurs Pnsa 3
-75.1515
Jurs Ppsa 1
90.0893
Jurs Ppsa 3
7.39919
Jurs Wnsa 1
142.494
Jurs Wnsa 2
-267.631
Jurs Wnsa 3
-31.9549
Jurs Wpsa 1
38.3065
Jurs Wpsa 3
3.14618
Num Pi Bonds
0
Tcm Name En
SU MU
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
3.活血疗伤药(9-9)
Admet Psa 2 D
88.677
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.014
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
2.057
Admet Ext Ppb
-6.90257
Drug Likeness
0.638
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
1
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
12
Num Ring Bonds
18
Organic Count
20
Rad Of Gyration
2.81635
Shadow Xyfrac
0.56525
Shadow Xzfrac
0.68885
Shadow Yzfrac
0.67774
Strain Energy
70.8
Es Count Ss Ch2
2
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
272.068
Molecular Sasa
442.124
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.7806
Shadow Ylength
10.1938
Shadow Zlength
4.53478
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating trauma-curing medicinal
Admet Bbb Level
3
Isomeric Smiles
C1C(=O)COC2=C(C=CC(=C2)O)C3=CC(=C(C=C31)O)O
Molecular Savol
393.927
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.99589
Admet Solubility
-2.78
Canonical Smiles
C1C(=O)COC2=C(C=CC(=C2)O)C3=CC(=C(C=C31)O)O
Herb Alias Names
102036-28-2Sappanol B3,10,11-trihydroxy-6H-dibenzo[b,d]oxocin-7(8H)-oneCHEBI:69202DTXSID101445405,14,15-trihydroxy-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-10-onePTA6H-Dibenz(b,d)oxocin-7(8H)-one, 3,10,11-trihydroxy-5,14,15-trihydroxy-8-oxatricyclo(10.4.0.02,7)hexadeca-1(16),2(7),3,5,12,14-hexaen-10-one
Minimized Energy
22.66
Molecular Weight
272.070
Molecular Volume
200.31
Molecular Weight
272.253
Num Macro Chains
0
Molecular Formula
C15H12O5
Molecular Formula
C15H12O5
Molecular Formula
C15H12O5
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
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
156.026
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.087
Admet Ext Hepatotoxic
0.515814
Admet Unknown Alog P98
0
Molecular Surface Area
253.64
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
86.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.352
Admet Ext Ppb Applicability#Md
11.6637
Fda Maximum Daily Dose (Fdamdd)
0.118
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.1179
Admet Ext Ppb Applicability#Mdpvalue
0.187054
Molecular Fractional Polar Surface Area
0.342
Admet Ext Hepatotoxic Applicability#Md
12.1503
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00023
Admet Ext Hepatotoxic Applicability#Mdpvalue
8.7e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.638