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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4288
- Core Entity Id
- 7954
- Source Entity Count
- 1
- Preferred Name
- 3′-deoxy-4-o-methylepisappanol
- Name En
- Pubchem Id
- 71463283
- Smiles Canonical
- CO[C@@H]1c2ccc(O)cc2OC[C@]1(O)Cc1ccc(O)cc1
- Molecular Formula
- C17H18O5
- Molecular Weight
- 302.3260
- Inchikey
- NRDMATSOBGRQDO-IAGOWNOFSA-N
- Inchi
- InChI=1S/C17H18O5/c1-21-16-14-7-6-13(19)8-15(14)22-10-17(16,20)9-11-2-4-12(18)5-3-11/h2-8,16,18-20H,9-10H2,1H3/t16-,17-/m1/s1
- Isomeric Smiles
- CO[C@@H]1C2=C(C=C(C=C2)O)OC[C@@]1(CC3=CC=C(C=C3)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.1515
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8090
- Polar Surface Area
- 79.1500
- Molecular Volume
- 235.9800
- Alogp
- 2.2310
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3'-deoxy-4-O-methylepisappanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3'-deoxy-4-O-methylepisappanol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3′-Deoxy-4-O-Methylepisappanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3′-deoxy-4-o-methylepisappanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3′-deoxy-4-o-methylepisappanol
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
(3R,4R)-3-(4-Hydroxybenzyl)-4-methoxychromane-3,7-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,4R)-3-(4-Hydroxybenzyl)-4-methoxychromane-3,7-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,4R)-3-[(4-hydroxyphenyl)methyl]-4-methoxy-2,4-dihydrochromene-3,7-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,4R)-3-[(4-hydroxyphenyl)methyl]-4-methoxy-2,4-dihydrochromene-3,7-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
1052714-12-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
1052714-12-1
Role
alias
Source
HERB_v2
Preferred
No
Name
3'-Deoxy-4-O-methylepisappanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3'-Deoxy-4-O-methylepisappanol
Role
alias
Source
HERB_v2
Preferred
No
Name
3a(2)-Deoxy-4-O-methylepisappanol
Role
alias
Source
HERB_v2
Preferred
No
Name
3a(2)-Deoxy-4-O-methylepisappanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040736395
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040736395
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2208387
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2208387
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID001306176
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID001306176
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-7973
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-7973
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
Aliases
Additional names normalized into the restored final schema.
3'-deoxy-4-O-methylepisappanol苏木SU MU(3R,4R)-3-(4-Hydroxybenzyl)-4-methoxychromane-3,7-diol(3R,4R)-3-[(4-hydroxyphenyl)methyl]-4-methoxy-2,4-dihydrochromene-3,7-diol1052714-12-13a(2)-Deoxy-4-O-methylepisappanolAKOS040736395CHEMBL2208387DTXSID001306176FS-79738.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal3.活血疗伤药(9-9)blood-activating trauma-curing medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008426
Npass
NPC87224
Tcmid
38849
Sym Map
SMIT21389
Pub Chem
71463283
Tcmbank
TCMBANKIN000828
Etcm Ingredient
3'-deoxy-4-O-methylepisappanol
Itcmdb Generated
ITX-INGREDIENT-27031E16FA31ITX-INGREDIENT-62D931A95FADITX-INGREDIENT-694E1FEFEABF
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.35649
Jx
1.85799
Jy
1.94462
Bic
0.68403
Cic
1.10293
Phi
3.98897
Sic
0.75267
Log D
2.205
Sc 0
22
Sc 1
24
Sc 2
35
Type
Other ingredients
Alog P
2.231
Chi 0
15.7423
Chi 1
10.515
Chi 2
9.87962
In Ch I
InChI=1S/C17H18O5/c1-21-16-14-7-6-13(19)8-15(14)22-10-17(16,20)9-11-2-4-12(18)5-3-11/h2-8,16,18-20H,9-10H2,1H3/t16-,17-/m1/s1
Mol Wt
302.326
Pmi X
109.004
Energy
47.28
Sc 3 C
10
Sc 3 P
46
Smiles
c1([H])c([H])c([C@@]([H])(OC([H])([H])[H])[C@@](O[H])(C([H])([H])c2c([H])c([H])c(O[H])c([H])c2[H])C([H])([H])O3)c3c([H])c1O[H]
Zagreb
118
37 Flag
37
Chi 3 C
2.00466
Chi 3 P
8.13189
Chi V 0
12.1912
Chi V 1
7.00498
Chi V 2
5.57334
C Count
17
Kappa 1
16.8438
Kappa 2
6.85714
Kappa 3
3.59168
Mol Log P
2.1515
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
80.397
Chi 3 Ch
0
Dipole X
1.16425
Dipole Y
3.09828
Dipole Z
-1.95605
Iac Mean
1.41804
In Ch Ikey
NRDMATSOBGRQDO-IAGOWNOFSA-N
Is Chiral
0
Suppress
0
Tcm Name
苏木
Admet Bbb
-0.735
Chi V 3 C
0.90682
Chi V 3 P
3.92756
Es Sum D O
0
Es Sum T N
0
E Adj Equ
307.432
E Adj Mag
429.05
Hba Count
2
Hbd Count
2
Iac Total
56.722
Jurs Rasa
0.67047
Jurs Rncg
0.18056
Jurs Rncs
4.56584
Jurs Rpcg
0.20121
Jurs Rpcs
0
Jurs Rpsa
0.32952
Jurs Sasa
467.577
Jurs Tasa
313.501
Jurs Tpsa
154.076
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
75.1859
Shadow Xz
55.7802
Shadow Yz
35.5137
Shadow Nu
2.36937
V Adj Equ
225.723
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/3'-deoxy-4-O-methylepisappanol.mol2
Chi V 3 Ch
0
Dipole Mag
3.8446
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
29.871
Es Sum Ss O
11.116
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.1479
Kappa 2 Am
5.79338
Kappa 3 Am
2.9306
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
0
Es Count T N
0
Es Sum Aa Ch
11.423
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.375
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
1.536
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-213.492
Jurs Dpsa 3
69.164
Jurs Fnsa 1
0.72829
Jurs Fnsa 2
-1.54868
Jurs Fnsa 3
-0.13353
Jurs Fpsa 1
0.2717
Jurs Fpsa 2
0.16575
Jurs Fpsa 3
0.01439
Jurs Pnsa 1
340.534
Jurs Pnsa 2
-724.125
Jurs Pnsa 3
-62.435
Jurs Ppsa 1
127.043
Jurs Ppsa 3
6.72903
Jurs Wnsa 1
159.226
Jurs Wnsa 2
-338.584
Jurs Wnsa 3
-29.1932
Jurs Wpsa 1
59.4023
Jurs Wpsa 3
3.14634
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
80.306
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.383
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.565
Es Sum Sss Nh
0
Es Sum Ssss C
-1.227
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
3
Admet Alog P98
2.231
Admet Ext Ppb
-3.88228
Drug Likeness
0.809
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
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
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
18
Num Ring Bonds
17
Organic Count
22
Rad Of Gyration
3.29397
Shadow Xyfrac
0.64844
Shadow Xzfrac
0.57376
Shadow Yzfrac
0.72571
Strain Energy
37.47
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
302.115
Molecular Sasa
487.024
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.1771
Shadow Ylength
7.6396
Shadow Zlength
6.40555
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating trauma-curing medicinal
Admet Bbb Level
3
Isomeric Smiles
CO[C@@H]1C2=C(C=C(C=C2)O)OC[C@@]1(CC3=CC=C(C=C3)O)O
Molecular Savol
428.083
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.96874
Admet Solubility
-2.668
Canonical Smiles
COC1C2=C(C=C(C=C2)O)OCC1(CC3=CC=C(C=C3)O)O
Herb Alias Names
3'-Deoxy-4-O-methylepisappanol1052714-12-1(3R,4R)-3-[(4-hydroxyphenyl)methyl]-4-methoxy-2,4-dihydrochromene-3,7-diol(3R,4R)-3-((4-hydroxyphenyl)methyl)-4-methoxy-2,4-dihydrochromene-3,7-diolCHEMBL2208387DTXSID0013061763a(2)-Deoxy-4-O-methylepisappanolAKOS040736395FS-7973(3R,4R)-3-(4-Hydroxybenzyl)-4-methoxychromane-3,7-diol
Minimized Energy
9.81
Molecular Weight
302.120
Molecular Volume
235.98
Molecular Weight
302.322
Num Macro Chains
0
Molecular Formula
C17H18O5
Molecular Formula
C17H18O5
Molecular Formula
C17H18O5
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
135.217
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.793
Admet Ext Hepatotoxic
-2.8934
Admet Unknown Alog P98
0
Molecular Surface Area
302.69
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
79.15
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.277
Admet Ext Ppb Applicability#Md
11.7342
Fda Maximum Daily Dose (Fdamdd)
0.710
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.1367
Admet Ext Ppb Applicability#Mdpvalue
0.164019
Molecular Fractional Polar Surface Area
0.261
Admet Ext Hepatotoxic Applicability#Md
11.6561
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000627
Quantitative Estimate Of Drug Likeness（Qed）
0.809