IngredientID 24212

Lariciresinol

C20H24O6

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Herb: 12Ingredient: 1Target: 15Links: 29

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 24212
Core Entity Id: 30097
Source Entity Count: 1
Preferred Name: Lariciresinol
Name En
Pubchem Id: 23815394
Smiles Canonical: COc1cc(C[C@H]2CO[C@H](c3ccc(O)c(OC)c3)[C@H]2CO)ccc1O
Molecular Formula: C20H24O6
Molecular Weight: 360.4060
Inchikey: MHXCIKYXNYCMHY-AUSJPIAWSA-N
Inchi: InChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3/t14-,15-,20+/m0/s1
Isomeric Smiles: COC1=C(C=CC(=C1)C[C@@H]2CO[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O)OC)O
Cas Id: 27003-73-2
Ob Score: 5.5260
Mol Logp: 2.6537
Num H Donors: 3
Num H Acceptors: 6
Num Rotatable Bonds: 6
Drug Likeness: 0.7340
Polar Surface Area: 88.3800
Molecular Volume: 293.2600
Alogp: 2.5130

Names

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

Name

(+)-Lariciresinol

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(+)-Lariciresinol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(+)-lariciresinol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(+)-lariciresinol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Lariciresinol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

lariciresinol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

瑞香根

Role

TCM_name

Source

TCMBank

Preferred

Name

蒙古黄芪

Role

TCM_name

Source

TCMBank

Preferred

Name

连翘

Role

TCM_name

Source

TCMBank

Preferred

Name

青黛

Role

TCM_name

Source

TCMBank

Preferred

Name

Isatis indigotica

Role

TCM_name2

Source

TCMBank

Preferred

Name

MENG GU HUANG QI

Role

TCM_name2

Source

TCMBank

Preferred

Name

RUI XIANG GEN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Forsythia suspense

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Indigo Naturalis

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Mongolian Milkvetch

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Winter Daphne Root

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(+)-Lariciresinol

Role

alias

Source

itcmdb_public

Preferred

Name

(-)-lariciresinol

Role

alias

Source

HERB_v2

Preferred

Name

105367-81-5

Role

alias

Source

HERB_v2

Preferred

Name

105367-81-5

Role

alias

Source

itcmdb_public

Preferred

Name

27003-73-2

Role

alias

Source

itcmdb_public

Preferred

Name

27003-73-2

Role

alias

Source

HERB_v2

Preferred

Name

27003-73-2

Role

alias

Source

TCMBank

Preferred

Name

3-Furanmethanol, tetrahydro-2-(4-hydroxy-3-methoxyphenyl)-4-((4-hydroxy-3-methoxyphenyl)methyl)-, (2S,3R,4R)-

Role

alias

Source

HERB_v2

Preferred

Name

3-Furanmethanol, tetrahydro-2-(4-hydroxy-3-methoxyphenyl)-4-((4-hydroxy-3-methoxyphenyl)methyl)-, (2S,3R,4R)-

Role

alias

Source

itcmdb_public

Preferred

Name

4-((2R,3S,4S)-4-(4-Hydroxy-3-methoxybenzyl)-3-(hydroxymethyl)tetrahydrofuran-2-yl)-2-methoxyphenol

Role

alias

Source

HERB_v2

Preferred

Name

4-[(2R,3S,4S)-4-(4-hydroxy-3-methoxybenzyl)-3-(hydroxymethyl)tetrahydrofuran-2-yl]-2-methoxyphenol

Role

alias

Source

itcmdb_public

Preferred

Name

4-[(2S,3R,4R)-4-(4-hydroxy-3-methoxy-benzyl)-3-methylol-tetrahydrofuran-2-yl]-2-methoxy-phenol

Role

alias

Source

TCMBank

Preferred

Name

4-[(2S,3R,4R)-4-[(4-hydroxy-3-methoxy-phenyl)methyl]-3-(hydroxymethyl)tetrahydrofuran-2-yl]-2-methoxy-phenol

Role

alias

Source

TCMBank

Preferred

Name

4-[(2S,3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)-2-tetrahydrofuranyl]-2-methoxyphenol

Role

alias

Source

TCMBank

Preferred

Name

4-[(2S,3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol

Role

alias

Source

TCMBank

Preferred

Name

4-[[(3S,4S,5R)-4-(hydroxymethyl)-5-(3-methoxy-4-oxidanyl-phenyl)oxolan-3-yl]methyl]-2-methoxy-phenol

Role

alias

Source

itcmdb_public

Preferred

Name

4-[[(3S,4S,5R)-4-(hydroxymethyl)-5-(3-methoxy-4-oxidanyl-phenyl)oxolan-3-yl]methyl]-2-methoxy-phenol

Role

alias

Source

HERB_v2

Preferred

Name

4-[[(3S,4S,5R)-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenol

Role

alias

Source

itcmdb_public

Preferred

Name

4-[[(3S,4S,5R)-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenol

Role

alias

Source

HERB_v2

Preferred

Name

73XCE5OZB0

Role

alias

Source

itcmdb_public

Preferred

Name

73XCE5OZB0

Role

alias

Source

HERB_v2

Preferred

Name

83327-19-9

Role

alias

Source

itcmdb_public

Preferred

Name

83327-19-9

Role

alias

Source

HERB_v2

Preferred

Name

Arbo 4

Role

alias

Source

TCMBank

Preferred

Name

C10646

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:67244

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:67244

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:67246

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:67246

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL518421

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL518421

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID30318362

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID30318362

Role

alias

Source

HERB_v2

Preferred

Name

NSC-329247

Role

alias

Source

itcmdb_public

Preferred

Name

NSC-329247

Role

alias

Source

HERB_v2

Preferred

Name

NSC329247

Role

alias

Source

TCMBank

Preferred

Name

TETRAHYDRO-2-(4-HYDROXY-3-METHOXYPHENYL)-4-((4-HYDROXY-3-METHOXYPHENYL)METHYL)-3-FURANEMETHANOL

Role

alias

Source

itcmdb_public

Preferred

Name

TETRAHYDRO-2-(4-HYDROXY-3-METHOXYPHENYL)-4-((4-HYDROXY-3-METHOXYPHENYL)METHYL)-3-FURANEMETHANOL

Role

alias

Source

HERB_v2

Preferred

Name

UNII-73XCE5OZB0

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-73XCE5OZB0

Role

alias

Source

HERB_v2

Preferred

Name

lariciresinol

Role

alias

Source

TCMBank

Preferred

Name

2.清热药(64-64)

Role

level1_name

Source

TCMBank

Preferred

Name

heat-clearing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

3.清热解毒药(30-30)

Role

level2_name

Source

TCMBank

Preferred

Name

heat-clearing and detoxicating medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(+)-Lariciresinol瑞香根蒙古黄芪连翘青黛Isatis indigoticaMENG GU HUANG QIRUI XIANG GENForsythia suspenseIndigo NaturalisMongolian MilkvetchWinter Daphne Root(-)-lariciresinol105367-81-527003-73-23-Furanmethanol, tetrahydro-2-(4-hydroxy-3-methoxyphenyl)-4-((4-hydroxy-3-methoxyphenyl)methyl)-, (2S,3R,4R)-4-((2R,3S,4S)-4-(4-Hydroxy-3-methoxybenzyl)-3-(hydroxymethyl)tetrahydrofuran-2-yl)-2-methoxyphenol4-[(2R,3S,4S)-4-(4-hydroxy-3-methoxybenzyl)-3-(hydroxymethyl)tetrahydrofuran-2-yl]-2-methoxyphenol4-[(2S,3R,4R)-4-(4-hydroxy-3-methoxy-benzyl)-3-methylol-tetrahydrofuran-2-yl]-2-methoxy-phenol4-[(2S,3R,4R)-4-[(4-hydroxy-3-methoxy-phenyl)methyl]-3-(hydroxymethyl)tetrahydrofuran-2-yl]-2-methoxy-phenol4-[(2S,3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)-2-tetrahydrofuranyl]-2-methoxyphenol4-[(2S,3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol4-[[(3S,4S,5R)-4-(hydroxymethyl)-5-(3-methoxy-4-oxidanyl-phenyl)oxolan-3-yl]methyl]-2-methoxy-phenol4-[[(3S,4S,5R)-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenol73XCE5OZB083327-19-9Arbo 4C10646CHEBI:67244CHEBI:67246CHEMBL518421DTXSID30318362NSC-329247NSC329247TETRAHYDRO-2-(4-HYDROXY-3-METHOXYPHENYL)-4-((4-HYDROXY-3-METHOXYPHENYL)METHYL)-3-FURANEMETHANOLUNII-73XCE5OZB02.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

27003-73-2

Herb

HBIN032676HBIN032677HBIN032678

Npass

NPC187998NPC209961

Tcmid

125151251628496

Tcmsp

MOL000416MOL012134

Sym Map

SMIT03024SMIT19632

Pub Chem

23815394332427

Tcmbank

TCMBANKIN012892TCMBANKIN041499TCMBANKIN046227TCMBANKIN046533TCMBANKIN061628

Etcm Ingredient

(-)-lariciresinollariciresinol

Itcmdb Generated

ITX-INGREDIENT-0383145D2CFEITX-INGREDIENT-499A71365AB3ITX-INGREDIENT-55109997EC6EITX-INGREDIENT-5830AC569413ITX-INGREDIENT-660346B1E997ITX-INGREDIENT-925437DC79C2ITX-INGREDIENT-EDFEE6222440

Attributes

Merged source attributes and domain-specific metadata.

3.74832

1.72736

1.80943

Bic

0.73677

Cic

0.95211

Phi

6.03008

Sic

0.79744

Log D

2.507

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

2.513

Chi 0

18.6814

Chi 1

12.5664

Chi 2

10.8525

In Ch I

InChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3/t14-,15-,20+/m0/s1InChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3/t14-,15-,20+/m1/s1

Mol Wt

360.4060000000001

Pmi X

129.014175.521

Cas Id

27003-73-2

Energy

54.7365.31

Sc 3 C

Sc 3 P

Smiles

C1([H])([H])O[C@]([H])(c2c([H])c([H])c(O[H])c(OC([H])([H])[H])c2[H])[C@@]([H])(C([H])([H])O[H])[C@@]1([H])C([H])([H])c3c([H])c(OC([H])([H])[H])c(O[H])c([H])c3[H]COC1=C(C=CC(=C1)CC2COC(C2CO)C3=CC(=C(C=C3)O)OC)Oc1(O[H])c([H])c([H])c([C@]2([H])OC([H])([H])[C@@]([H])(C([H])([H])c3c([H])c([H])c(O[H])c(OC([H])([H])[H])c3[H])[C@@]2([H])C([H])([H])O[H])c([H])c1OC([H])([H])[H]

Zagreb

134

37 Flag

Chi 3 C

1.61436

Chi 3 P

9.66208

Chi V 0

14.8839

Chi V 1

8.52227

Chi V 2

6.50205

C Count

Kappa 1

20.727

Kappa 2

9.46745

Kappa 3

4.71626

Mol Log P

2.653700000000001

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2v2

Alog P Mr

96.619

Chi 3 Ch

Dipole X

-0.35542-2.39607

Dipole Y

-0.844930.51404

Dipole Z

-0.344080.72473

Iac Mean

1.4041

In Ch Ikey

MHXCIKYXNYCMHY-AUSJPIAWSA-NMHXCIKYXNYCMHY-SXGZJXTBSA-N

Is Chiral

Ob Score

5.5265.5261925.526192384

Suppress

Tcm Name

瑞香根蒙古黄芪连翘青黛

Admet Bbb

-0.789

Chi V 3 C

0.83181

Chi V 3 P

4.96938

Es Sum D O

Es Sum T N

E Adj Equ

366.423

E Adj Mag

490.261

Hba Count

Hbd Count

Iac Total

70.2054

Jurs Rasa

0.651310.6821

Jurs Rncg

0.15935

Jurs Rncs

4.405156.86384

Jurs Rpcg

0.148950.14909

Jurs Rpcs

0.828231.00735

Jurs Rpsa

0.317890.34868

Jurs Sasa

553.439566.63

Jurs Tasa

369.052377.505

Jurs Tpsa

175.934197.577

Num Atoms

Num Bonds

Num Rings

Shadow Xy

102.09696.9181

Shadow Xz

55.671157.4939

Shadow Yz

28.562138.6486

Shadow Nu

2.856263.82878

Tcm Name2

Isatis indigoticaMENG GU HUANG QIRUI XIANG GEN

V Adj Equ

278.585

V Adj Mag

325.212

Mol2 Path

/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/连翘/structure/lariciresinol.mol2/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/青黛/Isatis indigotica/structure/(-)-lariciresinol.mol2/TCM_database/2007_3d_all/12520.mol2/TCM_database/2007_3d_all/12521.mol2

Reference

1521, 4556660, 3965, 4347, 4691, 4779

Chi V 3 Ch

Dipole Mag

0.713412.64201

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

29.453

Es Sum Ss O

16.299

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

18.9753

Kappa 2 Am

8.26243

Kappa 3 Am

3.98567

Num Hdonors

Num Chains

Num Rings3

Num Rings4

Num Rings5

Num Rings6

Num Rings7

Num Rings8

Es Count D O

Es Count T N

Es Sum Aa Ch

10.374

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

2.866

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

Es Sum S Ch3

3.015

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-114.828-150.238

Jurs Dpsa 3

80.402588.4628

Jurs Fnsa 1

0.603740.63257

Jurs Fnsa 2

-1.49992-1.57155

Jurs Fnsa 3

-0.12456-0.13709

Jurs Fpsa 1

0.367420.39625

Jurs Fpsa 2

0.258450.27873

Jurs Fpsa 3

0.019040.02072

Jurs Pnsa 1

334.134358.434

Jurs Pnsa 2

-830.114-890.485

Jurs Pnsa 3

-68.9331-77.6737

Jurs Ppsa 1

208.196219.306

Jurs Ppsa 3

10.789111.4695

Jurs Wnsa 1

184.923203.099

Jurs Wnsa 2

-459.418-504.575

Jurs Wnsa 3

-38.1503-44.0122

Jurs Wpsa 1

117.97121.372

Jurs Wpsa 3

6.113436.34765

Num Pi Bonds

Tcm Name En

Forsythia suspenseIndigo NaturalisMongolian MilkvetchWinter Daphne Root

Level1 Name

2.清热药(64-64)

Level2 Name

3.清热解毒药(30-30)

Admet Psa 2 D

89.236

Es Count Aa N

Es Count Aa O

Es Count D Nh

Es Count Dd C

Es Count Ds N

Es Count S Oh

Es Count Ss O

Es Count T Ch

Es Count Ts C

Es Sum Ss Ch2

1.211

Es Sum Ss Nh2

Es Sum Sss Ch

-0.222

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

2.513

Admet Ext Ppb

-1.7597

Drug Likeness

0.734

Es Count Aa Ch

Es Count Aa Nh

Es Count Aaa C

Es Count Aas C

Es Count Aas N

Es Count D Ch2

Es Count Dds N

Es Count Ds Ch

Es Count Dss C

Es Count S Ch3

Es Count S Nh2

Es Count S Nh3

Es Count Ss Nh

Es Count Sss N

Es Sum Sssss P

Num Hacceptors

Num Fragments

Num Hydrogens

Num Ring Bonds

Organic Count

Rad Of Gyration

3.673244.13958

Shadow Xyfrac

0.592770.7113

Shadow Xzfrac

0.605310.70108

Shadow Yzfrac

0.675170.7619

Strain Energy

36.2649.29

Es Count Ss Ch2

Es Count Ss Nh2

Es Count Sss Ch

Es Count Sss Nh

Es Count Ssss C

Es Count Ssss N

Molecular Mass

360.157

Molecular Sasa

575.016

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

16.470917.4365

Shadow Ylength

8.231739.92656

Shadow Zlength

4.554055.76659

Level1 Name En

heat-clearing medicinal

Level2 Name En

heat-clearing and detoxicating medicinal

Admet Bbb Level

Isomeric Smiles

COC1=C(C=CC(=C1)C[C@@H]2CO[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O)OC)OCOC1=C(C=CC(=C1)C[C@H]2CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)O

Molecular Savol

502.021

Molecule Weight

360.44

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-1.37906

Admet Solubility

-2.907

Canonical Smiles

COC1=C(C=CC(=C1)CC2COC(C2CO)C3=CC(=C(C=C3)O)OC)O

Herb Alias Names

(+)-Lariciresinol27003-73-2NSC-329247UNII-73XCE5OZB073XCE5OZB0CHEBI:67246CHEMBL5184213-Furanmethanol, tetrahydro-2-(4-hydroxy-3-methoxyphenyl)-4-((4-hydroxy-3-methoxyphenyl)methyl)-, (2S,3R,4R)-DTXSID30318362

Minimized Energy

16.0218.47

Molecular Weight

360.160

Molecular Volume

293.26294.97

Molecular Weight

360.4 g/mol360.401

Num Macro Chains

Molecular Formula

C20H24O6

Molecular Formula

C20H24O6

Molecular Formula

C20H24O6

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

141.248

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-3.601

Admet Ext Hepatotoxic

-4.89365

Admet Unknown Alog P98

Molecular Surface Area

367.35

Num Explicit Hydrogens

Num H Donors Lipinski

Num Pseudo Stereo Atoms

Admet Absorption Level

Admet Solubility Level

Admet Ext Ppb#Prediction

Num H Acceptors Lipinski

Molecular Polar Surface Area

88.38

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.245

Admet Ext Ppb Applicability#Md

10.1292

Fda Maximum Daily Dose (Fdamdd)

0.1770.379

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

15.1399

Admet Ext Ppb Applicability#Mdpvalue

0.871045

Molecular Fractional Polar Surface Area

0.24

Admet Ext Hepatotoxic Applicability#Md

10.8594

Admet Ext Cyp2 D6 Applicability#Mdpvalue

1e-06

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.009599

Quantitative Estimate Of Drug Likeness（Qed）

0.734