IngredientID 16722

Denudatin b

C21H24O5

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Herb: 6Ingredient: 1Links: 6

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 16722
Core Entity Id: 21757
Source Entity Count: 1
Preferred Name: Denudatin b
Name En
Pubchem Id: 10915273
Smiles Canonical: C=CCC1=C[C@@]2(OC)C(=CC1=O)O[C@@H](c1ccc(OC)c(OC)c1)[C@@H]2C
Molecular Formula: C21H24O5
Molecular Weight: 356.4180
Inchikey: VDYACOATPFOZIO-DYXDTQHNSA-N
Inchi: InChI=1S/C21H24O5/c1-6-7-15-12-21(25-5)13(2)20(26-19(21)11-16(15)22)14-8-9-17(23-3)18(10-14)24-4/h6,8-13,20H,1,7H2,2-5H3/t13-,20+,21-/m0/s1
Isomeric Smiles: C[C@@H]1[C@H](OC2=CC(=O)C(=C[C@@]12OC)CC=C)C3=CC(=C(C=C3)OC)OC
Cas Id: 87402-88-8
Ob Score: 61.4720
Mol Logp: 3.7655
Num H Donors: 0
Num H Acceptors: 5
Num Rotatable Bonds: 6
Drug Likeness: 0.7270
Polar Surface Area: 53.9900
Molecular Volume: 295.3200
Alogp: 3.1300

Names

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

Name

(?)-Denudatin B

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(-)-Denudatin B

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(?)-denudatin b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(−)-Denudatin B

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Denudatin b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

denudatin B

Role

preferred

Source

TCMBank

Preferred

Yes

Name

望春玉兰

Role

TCM_name

Source

TCMBank

Preferred

Name

海风藤;望春玉兰

Role

TCM_name

Source

TCMBank

Preferred

Name

辛夷

Role

TCM_name

Source

TCMBank

Preferred

Name

HAI FENG TENG;WANG CHUN YU LAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

WANG CHUN YU LAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Biond Magnolia

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Flos Magnoliae

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Kadsura Pepper ;Biond MagnoIia

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(-)-Denudatin B

Role

alias

Source

HERB_v2

Preferred

Name

(-)-Denudatin B

Role

alias

Source

itcmdb_public

Preferred

Name

(2S,3R,3aR)-2-(3,4-dimethoxyphenyl)-3a-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one

Role

alias

Source

HERB_v2

Preferred

Name

(2S,3R,3aR)-2-(3,4-dimethoxyphenyl)-3a-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one

Role

alias

Source

itcmdb_public

Preferred

Name

(2S,3R,3aR)-5-allyl-2-(3,4-dimethoxyphenyl)-3a-methoxy-3-methyl-2,3-dihydrobenzofuran-6-one

Role

alias

Source

itcmdb_public

Preferred

Name

(2S,3R,3aR)-5-allyl-2-(3,4-dimethoxyphenyl)-3a-methoxy-3-methyl-2,3-dihydrobenzofuran-6-one

Role

alias

Source

HERB_v2

Preferred

Name

87402-88-8

Role

alias

Source

itcmdb_public

Preferred

Name

87402-88-8

Role

alias

Source

HERB_v2

Preferred

Name

AC1L9DHB

Role

alias

Source

HERB_v2

Preferred

Name

AC1L9DHB

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:4401

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:4401

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL2114380

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL2114380

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL4742783

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL4742783

Role

alias

Source

HERB_v2

Preferred

Name

SureCN4742783

Role

alias

Source

itcmdb_public

Preferred

Name

SureCN4742783

Role

alias

Source

HERB_v2

Preferred

Name

1.解表药(28-28)

Role

level1_name

Source

TCMBank

Preferred

Name

exterior-releasing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.发散风寒药(16-16)

Role

level2_name

Source

TCMBank

Preferred

Name

wind-cold-dispersing

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(?)-Denudatin B(-)-Denudatin B(−)-Denudatin B望春玉兰海风藤;望春玉兰辛夷HAI FENG TENG;WANG CHUN YU LANWANG CHUN YU LANBiond MagnoliaFlos MagnoliaeKadsura Pepper ;Biond MagnoIia(2S,3R,3aR)-2-(3,4-dimethoxyphenyl)-3a-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one(2S,3R,3aR)-5-allyl-2-(3,4-dimethoxyphenyl)-3a-methoxy-3-methyl-2,3-dihydrobenzofuran-6-one87402-88-8AC1L9DHBCHEBI:4401CHEMBL2114380SCHEMBL4742783SureCN47427831.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing

Cross References

Trusted external identifiers retained for this final record.

Cas

87402-88-8

Herb

HBIN023339HBIN023340HBIN023341

Npass

NPC116711

Tcmid

308585134

Tcmsp

MOL000310

Sym Map

SMIT02935SMIT14988SMIT19909

Tcm Id

5016

Pub Chem

10915273442834

Tcmbank

TCMBANKIN025991TCMBANKIN049790TCMBANKIN055667TCMBANKIN060325

Etcm Ingredient

(-)-Denudatin B

Itcmdb Generated

ITX-INGREDIENT-5FF6ED4796FFITX-INGREDIENT-802270127D68ITX-INGREDIENT-9645C7AE40DAITX-INGREDIENT-A8556BD63461ITX-INGREDIENT-E62C9E7F21DCITX-INGREDIENT-F4E082FACDFFITX-INGREDIENT-FBC57E63C801

Attributes

Merged source attributes and domain-specific metadata.

3.95006

1.95195

2.04929

Bic

0.7701

Cic

0.75037

Phi

5.25121

Sic

0.84036

Log D

3.13

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

3.13

Chi 0

18.897

Chi 1

12.4999

Chi 2

10.8475

In Ch I

InChI=1S/C21H24O5/c1-6-7-15-12-21(25-5)13(2)20(26-19(21)11-16(15)22)14-8-9-17(23-3)18(10-14)24-4/h6,8-13,20H,1,7H2,2-5H3/t13-,20+,21-/m0/s1InChI=1S/C21H24O5/c1-6-7-15-12-21(25-5)13(2)20(26-19(21)11-16(15)22)14-8-9-17(23-3)18(10-14)24-4/h6,8-13,20H,1,7H2,2-5H3/t13-,20+,21-/m1/s1

Mol Wt

356.4180000000001

Pmi X

122.35137.272

Cas Id

87402-88-8

Energy

43.3947.88

Sc 3 C

Sc 3 P

Smiles

C([H])([H])([H])Oc1c([H])c([H])c([C@@]2([H])[C@]([H])(C([H])([H])[H])[C@]3(OC([H])([H])[H])C(=C([H])C(=O)C(C([H])([H])C([H])=C([H])[H])=C3[H])O2)c([H])c1OC([H])([H])[H]CC1C(OC2=CC(=O)C(=CC12OC)CC=C)C3=CC(=C(C=C3)OC)OCc1([H])c([C@]2([H])[C@@]([H])(C([H])([H])[H])[C@@]3(OC([H])([H])[H])C(=C([H])C(=O)C(C([H])([H])C([H])=C([H])[H])=C3[H])O2)c([H])c([H])c(OC([H])([H])[H])c1OC([H])([H])[H]

Zagreb

138

37 Flag

Chi 3 C

1.87383

Chi 3 P

10.1745

Chi V 0

15.5742

Chi V 1

8.53188

Chi V 2

6.47399

C Count

Kappa 1

20.727

Kappa 2

8.56632

Kappa 3

3.68

Mol Log P

3.765500000000002

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1v1,v2v2

Alog P Mr

101.011

Chi 3 Ch

Dipole X

-0.47909-1.09539

Dipole Y

0.014670.07105

Dipole Z

-0.321010.30757

Iac Mean

1.3661

In Ch Ikey

VDYACOATPFOZIO-DYXDTQHNSA-NVDYACOATPFOZIO-HBUDHLSFSA-N

Is Chiral

Ob Score

61.47261.47237661.47237606

Suppress

Tcm Name

望春玉兰海风藤;望春玉兰辛夷

Admet Bbb

-0.025

Chi V 3 C

0.93792

Chi V 3 P

5.1751

Es Sum D O

12.354

Es Sum T N

E Adj Equ

378.974

E Adj Mag

521.319

Hba Count

Hbd Count

Iac Total

68.3054

Jurs Rasa

0.827560.83797

Jurs Rncg

0.17467

Jurs Rncs

1.946441.98387

Jurs Rpcg

0.20754

Jurs Rpcs

1.353431.40356

Jurs Rpsa

0.162020.17243

Jurs Sasa

559.448567.942

Jurs Tasa

468.802470.01

Jurs Tpsa

90.645697.9316

Num Atoms

Num Bonds

Num Rings

Shadow Xy

97.789897.9123

Shadow Xz

65.017565.1767

Shadow Yz

33.750937.8278

Shadow Nu

2.887062.95789

Tcm Name2

HAI FENG TENG;WANG CHUN YU LANWANG CHUN YU LAN

V Adj Equ

278.585

V Adj Mag

325.212

Mol2 Path

/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/辛夷/structure/denudatin B.mol2/TCM_database/2003_3d_all/2152.mol2/TCM_database/2007_3d_all/05135.mol2

Reference

267, 658267, 658, 1578, 1609, 1610, 1611

Chi V 3 Ch

Dipole Mag

0.576861.13996

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

Es Sum Ss O

22.767

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

18.7325

Kappa 2 Am

7.28847

Kappa 3 Am

3.0057

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

5.695

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

2.228

Es Sum Aas N

Es Sum D Ch2

3.728

Es Sum Dds N

Es Sum Ds Ch

5.148

Es Sum Dss C

1.159

Es Sum S Ch3

6.9

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-60.7366-74.9464

Jurs Dpsa 3

54.018756.6324

Jurs Fnsa 1

0.553470.56698

Jurs Fnsa 2

-1.16243-1.19081

Jurs Fnsa 3

-0.07685-0.07942

Jurs Fpsa 1

0.433010.44652

Jurs Fpsa 2

0.383550.39552

Jurs Fpsa 3

0.019710.0203

Jurs Pnsa 1

314.339317.197

Jurs Pnsa 2

-660.189-666.192

Jurs Pnsa 3

-42.9892-45.1015

Jurs Ppsa 1

242.251253.603

Jurs Ppsa 3

11.029511.5309

Jurs Wnsa 1

177.455178.526

Jurs Wnsa 2

-372.7-374.949

Jurs Wnsa 3

-24.0502-25.615

Jurs Wpsa 1

135.527144.031

Jurs Wpsa 3

6.170446.54887

Num Pi Bonds

Tcm Name En

Biond MagnoliaFlos MagnoliaeKadsura Pepper ;Biond MagnoIia

Level1 Name

1.解表药(28-28)

Level2 Name

1.发散风寒药(16-16)

Admet Psa 2 D

53.021

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

0.501

Es Sum Ss Nh2

Es Sum Sss Ch

-0.308

Es Sum Sss Nh

Es Sum Ssss C

-0.76

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

3.13

Admet Ext Ppb

-2.72816

Drug Likeness

0.727

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

3.412723.4313

Shadow Xyfrac

0.583450.65668

Shadow Xzfrac

0.575380.58333

Shadow Yzfrac

0.651590.66955

Strain Energy

22.6722.74

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

356.162

Molecular Sasa

566.199

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

17.938518.3045

Shadow Ylength

8.145639.34337

Shadow Zlength

6.188366.21339

Level1 Name En

exterior-releasing medicinal

Level2 Name En

wind-cold-dispersing

Admet Bbb Level

Isomeric Smiles

C[C@@H]1[C@H](OC2=CC(=O)C(=C[C@@]12OC)CC=C)C3=CC(=C(C=C3)OC)OCC[C@H]1[C@@H](OC2=CC(=O)C(=C[C@]12OC)CC=C)C3=CC(=C(C=C3)OC)OC

Molecular Savol

495.097

Molecule Weight

356.45

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

1.04536

Admet Solubility

-4.387

Canonical Smiles

CC1C(OC2=CC(=O)C(=CC12OC)CC=C)C3=CC(=C(C=C3)OC)OC

Herb Alias Names

87402-88-8(-)-Denudatin B(2S,3R,3aR)-2-(3,4-dimethoxyphenyl)-3a-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran-6-oneCHEBI:4401CHEMBL2114380(2S,3R,3aR)-5-allyl-2-(3,4-dimethoxyphenyl)-3a-methoxy-3-methyl-2,3-dihydrobenzofuran-6-oneAC1L9DHBSureCN4742783SCHEMBL4742783

Minimized Energy

20.6525.21

Molecular Weight

356.160

Molecular Volume

295.32300.12

Molecular Weight

356.4 g/mol356.412

Molecule Formula

C21H24O5

Num Macro Chains

Molecular Formula

C21H24O5

Molecular Formula

C21H24O5

Molecular Formula

C21H24O5

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

67.6134

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-4.845

Admet Ext Hepatotoxic

-6.29467

Admet Unknown Alog P98

Molecular Surface Area

378.84

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

53.99

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.119

Admet Ext Ppb Applicability#Md

12.526

Fda Maximum Daily Dose (Fdamdd)

0.826

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

14.835

Admet Ext Ppb Applicability#Mdpvalue

0.024846

Molecular Fractional Polar Surface Area

0.142

Admet Ext Hepatotoxic Applicability#Md

12.3544

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.0000033e-06

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.0000363.6e-05

Quantitative Estimate Of Drug Likeness（Qed）

0.727