ITCMDBv1
IngredientID 8594

Dihydrodehydrodiconiferyl alcohol

C20H24O6

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Herb: 6Ingredient: 1Target: 12Links: 18
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
8594
Core Entity Id
12722
Source Entity Count
1
Preferred Name
Dihydrodehydrodiconiferyl alcohol
Name En
Pubchem Id
384679
Smiles Canonical
COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)CCCO
Molecular Formula
C20H24O6
Molecular Weight
360.4060
Inchikey
SBLZVJIHPWRSQQ-BEFAXECRSA-N
Inchi
InChI=1S/C20H24O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h5-6,8-10,15,19,21-23H,3-4,7,11H2,1-2H3/t15-,19+/m0/s1
Isomeric Smiles
COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)CCCO
Cas Id
28199-69-1
Ob Score
9.6775
Mol Logp
2.5439
Num H Donors
3
Num H Acceptors
6
Num Rotatable Bonds
7
Drug Likeness
0.7030
Polar Surface Area
88.3800
Molecular Volume
299.4300
Alogp
2.4970

Names

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

Name
(+)-Dihydrodehy Drodiconiferyl Alcohol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(-)-(7R,8S)-Dihydrodehydrodiconiferyl Alcohol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-dihydrodehydrodiconiferyl alcohol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-(7R,8S)-Dihydrodehydrodiconiferyl Alcohol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(-)-(7R,8S)-Dihydrodehydrodiconiferyl alcohol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-(7R,8S)-Dihydrodehydrodiconiferyl alcohol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-(7r,8s)-dihydrodehydrodiconiferyl alcohol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(-)-(7r,8s)-dihydrodehydrodiconiferyl alcohol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dihydrodehydrodiconiferyl Alcohol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dihydrodehydrodiconiferyl alcohol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dihydrodehydrodiconiferyl alcohol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dihydrodehydrodiconiferyl alcohol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
越南裂榄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUE NAN LIE LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tonkin Bursera*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-(2R,3S)-Dihydrodehydroconiferyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-(7R,8S)-Dihydrodehydroconiferyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-(7R,8S)-Dihydrodehydroconiferyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-5-Benzofuranpropanol, 2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-, (2R,3S)-
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3S)-Dihydrodehydroconiferyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
(7S,8R)-Dihydrodehydrodiconiferyl Alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(7S,8R)-Dihydrodehydrodiconiferyl Alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
126253-41-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
126253-41-6
Role
alias
Source
HERB_v2
Preferred
No
Name
28199-69-1
Role
alias
Source
HERB_v2
Preferred
No
Name
28199-69-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
2B91L473ZL
Role
alias
Source
HERB_v2
Preferred
No
Name
2B91L473ZL
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(2R,3S)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
Role
alias
Source
TCMBank
Preferred
No
Name
4-[(2R,3S)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydrobenzofuran-2-yl]-2-methoxyphenol
Role
alias
Source
TCMBank
Preferred
No
Name
4-[(2R,3S)-5-(3-hydroxypropyl)-7-methoxy-3-methylol-2,3-dihydrobenzofuran-2-yl]-2-methoxy-phenol
Role
alias
Source
TCMBank
Preferred
No
Name
4-[(2S,3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(2S,3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Benzofuranpropanol, 2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-, (2R,3S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Benzofuranpropanol, 2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-, (2R,3S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
7R,8S-Dihydrodehydrodiconiferyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
7R,8S-Dihydrodehydrodiconiferyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
AIDS-227001
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:143257
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:143257
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL261907
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL261907
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID501272203
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID501272203
Role
alias
Source
HERB_v2
Preferred
No
Name
Dihydrodehydroconiferyl alcohol, (7R,8S)-(-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Dihydrodehydroconiferyl alcohol, (7R,8S)-(-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC674906
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC674906
Role
alias
Source
HERB_v2
Preferred
No
Name
SBLZVJIHPWRSQQ-HNAYVOBHSA-
Role
alias
Source
HERB_v2
Preferred
No
Name
SBLZVJIHPWRSQQ-HNAYVOBHSA-
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-2B91L473ZL
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-2B91L473ZL
Role
alias
Source
HERB_v2
Preferred
No
Name
dihydrodehydrodiconifery alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
dihydrodehydrodiconifery alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
dihydrodehydrodiconiferylalcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
dihydrodehydrodiconiferylalcohol
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(+)-Dihydrodehy Drodiconiferyl Alcohol(-)-(7R,8S)-Dihydrodehydrodiconiferyl Alcohol(+)-dihydrodehydrodiconiferyl alcohol越南裂榄YUE NAN LIE LANTonkin Bursera*(-)-(2R,3S)-Dihydrodehydroconiferyl alcohol(-)-(7R,8S)-Dihydrodehydroconiferyl alcohol(-)-5-Benzofuranpropanol, 2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-, (2R,3S)-(2R,3S)-Dihydrodehydroconiferyl alcohol(7S,8R)-Dihydrodehydrodiconiferyl Alcohol126253-41-628199-69-12B91L473ZL4-[(2R,3S)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol4-[(2R,3S)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydrobenzofuran-2-yl]-2-methoxyphenol4-[(2R,3S)-5-(3-hydroxypropyl)-7-methoxy-3-methylol-2,3-dihydrobenzofuran-2-yl]-2-methoxy-phenol4-[(2S,3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol5-Benzofuranpropanol, 2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-, (2R,3S)-7R,8S-Dihydrodehydrodiconiferyl alcoholAIDS-227001CHEBI:143257CHEMBL261907DTXSID501272203Dihydrodehydroconiferyl alcohol, (7R,8S)-(-)-NSC674906SBLZVJIHPWRSQQ-HNAYVOBHSA-UNII-2B91L473ZLdihydrodehydrodiconifery alcoholdihydrodehydrodiconiferylalcohol

Cross References

Trusted external identifiers retained for this final record.

Cas
28199-69-1
Herb
HBIN013458HBIN023866
Npass
NPC143709NPC29799
Tcmid
4002555815639
Tcmsp
MOL001491
Sym Map
SMIT03896SMIT19626SMIT23580
Pub Chem
38467943659805274623
Tcmbank
TCMBANKIN032991TCMBANKIN048003
Etcm Ingredient
(+)-dihydrodehydrodiconiferyl alcohol(-)-(7R,8S)-Dihydrodehydrodiconiferyl alcoholdihydrodehydrodiconiferylalcohol
Itcmdb Generated
ITX-INGREDIENT-1F2B1BD2C8E1ITX-INGREDIENT-3C94C7D5A841ITX-INGREDIENT-4D5A1AC32DCBITX-INGREDIENT-C6300844E3E3ITX-INGREDIENT-E3C398EB3493

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.90217
Jx
1.93172
Jy
2.02474
Bic
0.76701
Cic
0.79826
Phi
6.03008
Sic
0.83017
Log D
2.44
Sc 0
26
Sc 1
28
Sc 2
39
Type
Other ingredients
Alog P
2.497
Chi 0
18.6814
Chi 1
12.6213
Chi 2
10.6661
In Ch I
InChI=1S/C20H24O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h5-6,8-10,15,19,21-23H,3-4,7,11H2,1-2H3/t15-,19+/m0/s1InChI=1S/C20H24O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h5-6,8-10,15,19,21-23H,3-4,7,11H2,1-2H3/t15-,19+/m1/s1
Mol Wt
360.4060000000002
Pmi X
144.794
Cas Id
28199-69-1
Energy
61.93
Sc 3 C
9
Sc 3 P
55
Smiles
COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)CCCO
Zagreb
134
37 Flag
37
Chi 3 C
1.48415
Chi 3 P
9.53586
Chi V 0
14.9363
Chi V 1
8.58585
Chi V 2
6.30239
C Count
20
Kappa 1
20.727
Kappa 2
9.46745
Kappa 3
4.3795
Mol Log P
2.543900000000001
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
97.207
Chi 3 Ch
0
Dipole X
-2.14695
Dipole Y
-2.65364
Dipole Z
0.24273
Iac Mean
1.4041
In Ch Ikey
SBLZVJIHPWRSQQ-BEFAXECRSA-NSBLZVJIHPWRSQQ-HNAYVOBHSA-N
Is Chiral
0
Ob Score
9.6775405569.6775419.678
Suppress
0
Tcm Name
越南裂榄
Admet Bbb
-0.794
Chi V 3 C
0.71673
Chi V 3 P
4.72559
Es Sum D O
0
Es Sum T N
0
E Adj Equ
366.423
E Adj Mag
490.261
Hba Count
3
Hbd Count
3
Iac Total
70.2054
Jurs Rasa
0.69296
Jurs Rncg
0.15983
Jurs Rncs
8.6996
Jurs Rpcg
0.14788
Jurs Rpcs
0.85722
Jurs Rpsa
0.30703
Jurs Sasa
568.819
Jurs Tasa
394.171
Jurs Tpsa
174.648
Num Atoms
26
Num Bonds
28
Num Rings
3
Shadow Xy
104.012
Shadow Xz
56.1733
Shadow Yz
28.9628
Shadow Nu
4.53877
Tcm Name2
YUE NAN LIE LAN
V Adj Equ
278.585
V Adj Mag
325.212
Mol2 Path
/TCM_database/2007_3d_all/05582.mol2
Reference
4791, 5336
Chi V 3 Ch
0
Dipole Mag
3.422
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
28.914
Es Sum Ss O
16.813
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.9753
Kappa 2 Am
8.26243
Kappa 3 Am
3.69163
Num Hdonors
3
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
8.941
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.357
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
3.072
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-97.3598
Jurs Dpsa 3
83.1737
Jurs Fnsa 1
0.58558
Jurs Fnsa 2
-1.45195
Jurs Fnsa 3
-0.12412
Jurs Fpsa 1
0.41441
Jurs Fpsa 2
0.30748
Jurs Fpsa 3
0.0221
Jurs Pnsa 1
333.089
Jurs Pnsa 2
-825.896
Jurs Pnsa 3
-70.5999
Jurs Ppsa 1
235.73
Jurs Ppsa 3
12.5739
Jurs Wnsa 1
189.468
Jurs Wnsa 2
-469.786
Jurs Wnsa 3
-40.1585
Jurs Wpsa 1
134.087
Jurs Wpsa 3
7.15228
Num Pi Bonds
0
Tcm Name En
Tonkin Bursera*
Admet Psa 2 D
89.236
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.406
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.673
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
3
Admet Alog P98
2.497
Admet Ext Ppb
-1.94221
Drug Likeness
0.703
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
6
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
16
Organic Count
26
Rad Of Gyration
3.47532
Shadow Xyfrac
0.58714
Shadow Xzfrac
0.74091
Shadow Yzfrac
0.74206
Strain Energy
37.36
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
360.157
Molecular Sasa
579.424
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.5503
Shadow Ylength
9.54965
Shadow Zlength
4.08707
Admet Bbb Level
3
Isomeric Smiles
COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)CCCOCOC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O)OC)CCCO
Molecular Savol
505.885
Molecule Weight
360.44
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.989128
Admet Solubility
-2.881
Canonical Smiles
COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)CCCO
Herb Alias Names
126253-41-6(2R,3S)-Dihydrodehydroconiferyl alcoholUNII-2B91L473ZL7R,8S-Dihydrodehydrodiconiferyl alcoholDihydrodehydroconiferyl alcohol, (7R,8S)-(-)-5-Benzofuranpropanol, 2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-, (2R,3S)-2B91L473ZL(-)-(2R,3S)-Dihydrodehydroconiferyl alcohol(-)-(7R,8S)-Dihydrodehydroconiferyl alcoholdihydrodehydrodiconiferylalcohol
Minimized Energy
24.57
Molecular Weight
360.160
Molecular Volume
299.43
Molecular Weight
360.4360.401
Num Macro Chains
0
Molecular Formula
C20H24O6
Molecular Formula
C20H24O6
Molecular Formula
C20H24O6
Num Rotatable Bonds
7
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
7
Molecular Polar Sasa
141.248
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-3.705
Admet Ext Hepatotoxic
-6.86985
Admet Unknown Alog P98
0
Molecular Surface Area
369.21
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
6
Molecular Polar Surface Area
88.38
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.243
Admet Ext Ppb Applicability#Md
9.90855
Fda Maximum Daily Dose (Fdamdd)
0.2460.3180.573
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.7179
Admet Ext Ppb Applicability#Mdpvalue
0.924279
Molecular Fractional Polar Surface Area
0.239
Admet Ext Hepatotoxic Applicability#Md
9.94411
Admet Ext Cyp2 D6 Applicability#Mdpvalue
5.3e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.101393
Quantitative Estimate Of Drug Likeness（Qed）
0.7030.734