ITCMDBv1
IngredientID 3677

(3s)-mucronulatol

C17H18O5

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Herb: 5Ingredient: 1Target: 8Links: 13
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
3677
Core Entity Id
7273
Source Entity Count
1
Preferred Name
(3s)-mucronulatol
Name En
Pubchem Id
442811
Smiles Canonical
COC1=C(C(=C(C=C1)C2CC3=C(C=C(C=C3)O)OC2)OC)O
Molecular Formula
C17H18O5
Molecular Weight
302.3260
Inchikey
NUNFZNIXYWTZMW-LLVKDONJSA-N
Inchi
InChI=1S/C17H18O5/c1-20-14-6-5-13(17(21-2)16(14)19)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-6,8,11,18-19H,7,9H2,1-2H3/t11-/m1/s1
Isomeric Smiles
COC1=C(C(=C(C=C1)[C@@H]2CC3=C(C=C(C=C3)O)OC2)OC)O
Cas Id
20878-98-2
Ob Score
Mol Logp
2.8337
Num H Donors
2
Num H Acceptors
5
Num Rotatable Bonds
3
Drug Likeness
0.9120
Polar Surface Area
68.1500
Molecular Volume
241.4700
Alogp
3.1790

Names

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

Name
(3S)-Mucronulatol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(3S)-Mucronulatol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(3s)-mucronulatol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3s)-mucronulatol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3',7-dihydroxy-2',4'-dimethoxyisoflavan
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3',7-dihydroxy-2',4'-dimethoxyisoflavan
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3',7-dihydroxy-2',4'-dimethoxyisoflavan
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(-)-Mucronulatol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S)-3-(3-hydroxy-2,4-dimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S)-3-(3-hydroxy-2,4-dimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S)-3-(3-hydroxy-2,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S)-3-(3-hydroxy-2,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S)-Mucronulatol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S)-Mucronulatol
Role
alias
Source
HERB_v2
Preferred
No
Name
20878-97-1
Role
alias
Source
HERB_v2
Preferred
No
Name
20878-97-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
3',7-dihydroxy-2',4'-dimethoxyisoflavan
Role
alias
Source
HERB_v2
Preferred
No
Name
3',7-dihydroxy-2',4'-dimethoxyisoflavan
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:7014
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:7014
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL253474
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL253474
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70331959
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70331959
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mucronulatol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S)-3-(3-hydroxy-2,4-dimethoxyphenyl)-7-chromanol
Role
alias
Source
TCMBank
Preferred
No
Name
(3S)-3-(3-hydroxy-2,4-dimethoxyphenyl)chroman-7-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(3S)-mucronulatol
Role
alias
Source
TCMBank
Preferred
No
Name
C10507
Role
alias
Source
TCMBank
Preferred
No
Name
mucronulatol
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3',7-dihydroxy-2',4'-dimethoxyisoflavan(-)-Mucronulatol(3S)-3-(3-hydroxy-2,4-dimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol(3S)-3-(3-hydroxy-2,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol20878-97-1CHEBI:7014CHEMBL253474DTXSID70331959Mucronulatol(3S)-3-(3-hydroxy-2,4-dimethoxyphenyl)-7-chromanol(3S)-3-(3-hydroxy-2,4-dimethoxyphenyl)chroman-7-olC10507

Cross References

Trusted external identifiers retained for this final record.

Cas
20878-98-220878-97-1
Herb
HBIN007767HBIN009725HBIN035847
Npass
NPC162659NPC265433
Tcmid
3570115013
Tcmsp
MOL000412
Sym Map
SMIT19832SMIT03021
Tcm Id
8222
Pub Chem
4428114484949
Tcmbank
TCMBANKIN010882TCMBANKIN056687TCMBANKIN061437
Etcm Ingredient
Mucronulatol
Itcmdb Generated
ITX-INGREDIENT-49EFC1FFB4F9ITX-INGREDIENT-0C319ADD60D6ITX-INGREDIENT-3201E1537D47

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.60693
Jx
1.88675
Jy
1.98089
Bic
0.73507
Cic
0.85249
Phi
4.24026
Sic
0.80883
Log D
3.145
Sc 0
22
Sc 1
24
Sc 2
34
Type
Other ingredients
Alog P
3.179
Chi 0
15.6899
Chi 1
10.6346
Chi 2
9.35226
In Ch I
InChI=1S/C17H18O5/c1-20-14-6-5-13(17(21-2)16(14)19)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-6,8,11,18-19H,7,9H2,1-2H3/t11-/m1/s1
Mol Wt
302.326
Pmi X
104.08
Cas Id
20878-98-2
Energy
43.6
Sc 3 C
8
Sc 3 P
47
Smiles
COC1=C(C(=C(C=C1)C2CC3=C(C=C(C=C3)O)OC2)OC)O
Zagreb
116
Chi 3 C
1.41995
Chi 3 P
8.35671
Chi V 0
12.4975
Chi V 1
7.0222
Chi V 2
5.24298
Kappa 1
16.8438
Kappa 2
7.26643
Kappa 3
3.44047
Mol Log P
2.833700000000002
Sc 3 Ch
0
Version
v2
Alog P Mr
81.312
Chi 3 Ch
0
Dipole X
-4.17981
Dipole Y
0.36545
Dipole Z
0.14477
Iac Mean
1.41804
In Ch Ikey
NUNFZNIXYWTZMW-LLVKDONJSA-N
Is Chiral
0
Suppress
0
Tcm Name
易变黄檀
Admet Bbb
-0.254
Chi V 3 C
0.62905
Chi V 3 P
3.94586
Es Sum D O
0
Es Sum T N
0
E Adj Equ
301.678
E Adj Mag
413.947
Hba Count
3
Hbd Count
2
Iac Total
56.722
Jurs Rasa
0.73134
Jurs Rncg
0.18359
Jurs Rncs
9.56042
Jurs Rpcg
0.1994
Jurs Rpcs
1.44481
Jurs Rpsa
0.26865
Jurs Sasa
480.183
Jurs Tasa
351.179
Jurs Tpsa
129.004
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
85.5527
Shadow Xz
47.4292
Shadow Yz
28.9607
Shadow Nu
3.64722
Tcm Name2
YI BIAN HUANG TAN
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/6016.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
4.19824
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
19.708
Es Sum Ss O
16.202
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.1479
Kappa 2 Am
6.15835
Kappa 3 Am
2.80247
Num Hdonors
2
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
8.726
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.576
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
3.022
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-99.0547
Jurs Dpsa 3
60.8337
Jurs Fnsa 1
0.60314
Jurs Fnsa 2
-1.18526
Jurs Fnsa 3
-0.10531
Jurs Fpsa 1
0.39685
Jurs Fpsa 2
0.26411
Jurs Fpsa 3
0.02138
Jurs Pnsa 1
289.619
Jurs Pnsa 2
-569.14
Jurs Pnsa 3
-50.5643
Jurs Ppsa 1
190.564
Jurs Ppsa 3
10.2694
Jurs Wnsa 1
139.07
Jurs Wnsa 2
-273.292
Jurs Wnsa 3
-24.2801
Jurs Wpsa 1
91.5057
Jurs Wpsa 3
4.93118
Num Pi Bonds
0
Tcm Name En
Variable Rosewood*
Admet Psa 2 D
68.421
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.204
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.058
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
2
Admet Alog P98
3.179
Admet Ext Ppb
-0.39898
Drug Likeness
0.912
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
2
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
3.5832
Shadow Xyfrac
0.58982
Shadow Xzfrac
0.73376
Shadow Yzfrac
0.72821
Strain Energy
36.28
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
302.115
Molecular Sasa
499.857
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.3541
Shadow Ylength
9.44679
Shadow Zlength
4.20981
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C(=C(C=C1)[C@@H]2CC3=C(C=C(C=C3)O)OC2)OC)O
Molecular Savol
439.081
Molecule Weight
302.35
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.014982
Admet Solubility
-3.802
Canonical Smiles
COC1=C(C(=C(C=C1)C2CC3=C(C=C(C=C3)O)OC2)OC)O
Herb Alias Names
Mucronulatol(-)-Mucronulatol20878-97-1(3S)-MucronulatolCHEBI:7014DTXSID70331959(3S)-3-(3-hydroxy-2,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol(3S)-3-(3-hydroxy-2,4-dimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-olCHEMBL253474
Minimized Energy
7.32
Molecular Weight
302.120
Molecular Volume
241.47
Molecular Weight
302.32
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
105.747
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.238
Admet Ext Hepatotoxic
-2.0011
Admet Unknown Alog P98
0
Molecular Surface Area
303.7
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
5
Molecular Polar Surface Area
68.15
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.211
Admet Ext Ppb Applicability#Md
11.1683
Fda Maximum Daily Dose (Fdamdd)
0.799
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.4149
Admet Ext Ppb Applicability#Mdpvalue
0.400285
Molecular Fractional Polar Surface Area
0.224
Admet Ext Hepatotoxic Applicability#Md
9.13661
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000112
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.389365
Quantitative Estimate Of Drug Likeness（Qed）
0.912