IngredientID 25819

Melilotocarpan c

C18H18O6

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 25819
Core Entity Id: 31892
Source Entity Count: 1
Preferred Name: Melilotocarpan c
Name En
Pubchem Id: 5319350
Smiles Canonical: COc1ccc2c(c1O)OC[C@H]1c3ccc(OC)c(OC)c3C[C@@H]21
Molecular Formula: C18H18O6
Molecular Weight: 330.3360
Inchikey: ITMVICNONDPRSU-UHFFFAOYSA-N
Inchi: InChI=1S/C18H18O6/c1-20-12-6-5-10-15-11(8-23-16(10)14(12)19)9-4-7-13(21-2)18(22-3)17(9)24-15/h4-7,11,15,19H,8H2,1-3H3
Isomeric Smiles: COC1=C(C2=C(C=C1)C3C(CO2)C4=C(O3)C(=C(C=C4)OC)OC)O
Cas Id
Ob Score
Mol Logp: 3.0277
Num H Donors: 1
Num H Acceptors: 6
Num Rotatable Bonds: 3
Drug Likeness: 0.9330
Polar Surface Area: 57.1500
Molecular Volume: 264.7900
Alogp: 3.3140

Names

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

Name

Melilotocarpan C

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Melilotocarpan C

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Melilotocarpan c

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Melilotocarpan c

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

降真香(降香)

Role

TCM_name

Source

TCMBank

Preferred

Name

JIANG ZHEN XIANG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Odorate Rosewood

Role

TCM_name_en

Source

TCMBank

Preferred

Name

3,9,10-trimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-4-ol

Role

alias

Source

itcmdb_public

Preferred

Name

3,9,10-trimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-4-ol

Role

alias

Source

HERB_v2

Preferred

Name

3,9,10-trimethoxy-6a,11a-dihydro-6H-[1]benzouro[3,2-c]chromen-4-ol

Role

alias

Source

itcmdb_public

Preferred

Name

3,9,10-trimethoxy-6a,11a-dihydro-6H-[1]benzouro[3,2-c]chromen-4-ol

Role

alias

Source

HERB_v2

Preferred

Name

4-Hydroxy-3,9,10-trimethoxypterocarpan

Role

alias

Source

itcmdb_public

Preferred

Name

4-Hydroxy-3,9,10-trimethoxypterocarpan

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:175207

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:175207

Role

alias

Source

itcmdb_public

Preferred

Name

LMPK12070086

Role

alias

Source

itcmdb_public

Preferred

Name

LMPK12070086

Role

alias

Source

HERB_v2

Preferred

Name

(-)-melilotocarpian C

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

降真香(降香)JIANG ZHEN XIANGOdorate Rosewood3,9,10-trimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-4-ol3,9,10-trimethoxy-6a,11a-dihydro-6H-[1]benzouro[3,2-c]chromen-4-ol4-Hydroxy-3,9,10-trimethoxypterocarpanCHEBI:175207LMPK12070086(-)-melilotocarpian C

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN034687HBIN034690

Npass

NPC32313

Tcmid

1367336773

Pub Chem

5319350

Tcmbank

TCMBANKIN052663TCMBANKIN061656

Etcm Ingredient

Melilotocarpan C

Itcmdb Generated

ITX-INGREDIENT-0325E0D4C5E2ITX-INGREDIENT-BEEB3D477456

Attributes

Merged source attributes and domain-specific metadata.

3.40726

1.74947

1.83244

Bic

0.67545

Cic

1.17769

Phi

3.90475

Sic

0.74313

Log D

3.237

Sc 0

Sc 1

Sc 2

Alog P

3.314

Chi 0

16.8446

Chi 1

11.6894

Chi 2

10.2188

In Ch I

InChI=1S/C18H18O6/c1-20-12-6-5-10-15-11(8-23-16(10)14(12)19)9-4-7-13(21-2)18(22-3)17(9)24-15/h4-7,11,15,19H,8H2,1-3H3

Mol Wt

330.336

Pmi X

112.839

Energy

75.74

Sc 3 C

Sc 3 P

Smiles

c1([H])c(OC([H])([H])[H])c(O[H])c(OC([H])([H])[C@@]([H])(c2c(c(OC([H])([H])[H])c(OC([H])([H])[H])c([H])c2[H])C3([H])[H])[C@@]34[H])c4c1[H]

Zagreb

134

Chi 3 C

1.47836

Chi 3 P

9.96347

Chi V 0

13.9585

Chi V 1

7.95562

Chi V 2

6.13174

Kappa 1

17.4156

Kappa 2

6.95749

Kappa 3

2.73152

Mol Log P

3.027700000000002

Sc 3 Ch

Alog P Mr

89.268

Chi 3 Ch

Dipole X

1.27076

Dipole Y

0.41095

Dipole Z

-0.94945

Iac Mean

1.39673

In Ch Ikey

ITMVICNONDPRSU-UHFFFAOYSA-N

Is Chiral

Tcm Name

降真香(降香)

Admet Bbb

-0.024

Chi V 3 C

0.76657

Chi V 3 P

5.14539

Es Sum D O

Es Sum T N

E Adj Equ

363.865

E Adj Mag

505.754

Hba Count

Hbd Count

Iac Total

61.4562

Jurs Rasa

0.7965

Jurs Rncg

0.17998

Jurs Rncs

7.67532

Jurs Rpcg

0.1728

Jurs Rpcs

1.25208

Jurs Rpsa

0.20349

Jurs Sasa

501.246

Jurs Tasa

399.243

Jurs Tpsa

102.003

Num Atoms

Num Bonds

Num Rings

Shadow Xy

85.534

Shadow Xz

64.3952

Shadow Yz

33.7146

Shadow Nu

2.88324

Tcm Name2

JIANG ZHEN XIANG

V Adj Equ

258.546

V Adj Mag

310.764

Mol2 Path

/TCM_database/2003_3d_all/5280.mol2

Reference

1266

Chi V 3 Ch

Dipole Mag

1.63865

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

10.359

Es Sum Ss O

22.099

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

15.7494

Kappa 2 Am

5.95031

Kappa 3 Am

2.24592

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

7.82

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

6.002

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

Es Sum S Ch3

4.853

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

17.5523

Jurs Dpsa 3

54.3863

Jurs Fnsa 1

0.48249

Jurs Fnsa 2

-0.95474

Jurs Fnsa 3

-0.08124

Jurs Fpsa 1

0.5175

Jurs Fpsa 2

0.39747

Jurs Fpsa 3

0.02726

Jurs Pnsa 1

241.847

Jurs Pnsa 2

-478.555

Jurs Pnsa 3

-40.7202

Jurs Ppsa 1

259.399

Jurs Ppsa 3

13.6661

Jurs Wnsa 1

121.225

Jurs Wnsa 2

-239.874

Jurs Wnsa 3

-20.4108

Jurs Wpsa 1

130.023

Jurs Wpsa 3

6.85007

Num Pi Bonds

Tcm Name En

Odorate Rosewood

Admet Psa 2 D

56.535

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

1.364

Es Sum Ss Nh2

Es Sum Sss Ch

0.501

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

3.315

Admet Ext Ppb

3.06014

Drug Likeness

0.933

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

3.31226

Shadow Xyfrac

0.64197

Shadow Xzfrac

0.71693

Shadow Yzfrac

0.72959

Strain Energy

41.48

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

328.131

Molecular Sasa

522.103

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

16.0927

Shadow Ylength

8.27925

Shadow Zlength

5.58144

Admet Bbb Level

Isomeric Smiles

COC1=C(C2=C(C=C1)C3C(CO2)C4=C(O3)C(=C(C=C4)OC)OC)O

Molecular Savol

457.461

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-0.771453

Admet Solubility

-4.549

Canonical Smiles

COC1=C(C2=C(C=C1)C3C(CO2)C4=C(O3)C(=C(C=C4)OC)OC)O

Herb Alias Names

4-Hydroxy-3,9,10-trimethoxypterocarpan3,9,10-trimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-4-ol3,9,10-trimethoxy-6a,11a-dihydro-6H-(1)benzofuro(3,2-c)chromen-4-olCHEBI:175207LMPK120700863,9,10-trimethoxy-6a,11a-dihydro-6H-[1]benzouro[3,2-c]chromen-4-ol

Minimized Energy

34.26

Molecular Weight

328.130

Molecular Volume

264.79

Molecular Weight

328.359

Num Macro Chains

Molecular Formula

C19H20O5

Molecular Formula

C19H20O5

Molecular Formula

C18H18O6

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

76.2757

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-3.912

Admet Ext Hepatotoxic

-2.00209

Admet Unknown Alog P98

Molecular Surface Area

324.58

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

57.15

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.146

Admet Ext Ppb Applicability#Md

11.2397

Fda Maximum Daily Dose (Fdamdd)

0.887

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

13.5722

Admet Ext Ppb Applicability#Mdpvalue

0.364985

Molecular Fractional Polar Surface Area

0.176

Admet Ext Hepatotoxic Applicability#Md

9.33167

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.000076

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.299666

Quantitative Estimate Of Drug Likeness（Qed）

0.937