IngredientID 16728

Deoxyarteannuin b

C15H20O2

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab

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

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 16728
Core Entity Id: 21763
Source Entity Count: 1
Preferred Name: Deoxyarteannuin b
Name En
Pubchem Id: 636625
Smiles Canonical: CC1CCC2C(=C)C(=O)OC23C1CCC(=C3)C
Molecular Formula: C15H20O2
Molecular Weight: 232.3230
Inchikey: FRCNDCUEKFCJQI-GVUJHPQVSA-N
Inchi: InChI=1S/C15H20O2/c1-9-4-6-12-10(2)5-7-13-11(3)14(16)17-15(12,13)8-9/h8,10,12-13H,3-7H2,1-2H3/t10-,12+,13+,15-/m1/s1
Isomeric Smiles: C[C@@H]1CC[C@H]2C(=C)C(=O)O[C@]23[C@H]1CCC(=C3)C
Cas Id: 78092-22-5
Ob Score: 71.9780
Mol Logp: 3.2406
Num H Donors: 0
Num H Acceptors: 2
Num Rotatable Bonds: 0
Drug Likeness: 0.3640
Polar Surface Area: 26.3000
Molecular Volume: 197.9100
Alogp: 3.5790

Names

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

Name

Deoxyarteannuin B

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Deoxyarteannuin B

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Deoxyarteannuin B

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Deoxyarteannuin B

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Deoxyarteannuin b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Deoxyarteannuin b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(3aS,6R,6aS,10aS)-6,9-dimethyl-3-methylidene-4,5,6,6a,7,8-hexahydro-3aH-benzo[h][1]benzofuran-2-one

Role

alias

Source

HERB_v2

Preferred

Name

(3aS,6R,6aS,10aS)-6,9-dimethyl-3-methylidene-4,5,6,6a,7,8-hexahydro-3aH-benzo[h][1]benzofuran-2-one

Role

alias

Source

itcmdb_public

Preferred

Name

2H-naphtho[8a,1-b]furan-2-one, 3,3a,4,5,6,6a,7,8-octahydro-6,9-dimethyl-3-methylene-, (3aS,6R,6aS,10aS)-

Role

alias

Source

itcmdb_public

Preferred

Name

2H-naphtho[8a,1-b]furan-2-one, 3,3a,4,5,6,6a,7,8-octahydro-6,9-dimethyl-3-methylene-, (3aS,6R,6aS,10aS)-

Role

alias

Source

HERB_v2

Preferred

Name

2H-naphtho[8a,1-b]furan-2-one, 3,3a,4,5,6,6a,7,8-octahydro-6,9-dimethyl-3-methylene-, (3aS,6R,6aS,10aS)-

Role

alias

Source

TCMBank

Preferred

Name

6,9-Dimethyl-3-methylene-3,3a,4,5,6,6a,7,8-octahydro-1-oxa-cyclopenta(d)naphthalen-2-one

Role

alias

Source

itcmdb_public

Preferred

Name

6,9-Dimethyl-3-methylene-3,3a,4,5,6,6a,7,8-octahydro-1-oxa-cyclopenta[d]naphthalen-2-one

Role

alias

Source

HERB_v2

Preferred

Name

6,9-Dimethyl-3-methylene-3,3a,4,5,6,6a,7,8-octahydro-1-oxa-cyclopenta[d]naphthalen-2-one

Role

alias

Source

TCMBank

Preferred

Name

78092-22-5

Role

alias

Source

HERB_v2

Preferred

Name

78092-22-5

Role

alias

Source

TCMBank

Preferred

Name

78092-22-5

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID00348378

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID00348378

Role

alias

Source

HERB_v2

Preferred

Name

InChI=1/C15H20O2/c1-9-4-6-12-10(2)5-7-13-11(3)14(16)17-15(12,13)8-9/h8,10,12-13H,3-7H2,1-2H3/t10-,12+,13+,15-/m1/s

Role

alias

Source

TCMBank

Preferred

Name

arteannuin B, deoxy

Role

alias

Source

HERB_v2

Preferred

Name

arteannuin B, deoxy

Role

alias

Source

itcmdb_public

Preferred

Name

rel-(3aR,6S,6aR,10aR)-6,9-dimethyl-3-methylene-3,3a,4,5,6,6a,7,8-octahydro-2H-naphtho[8a,1-b]furan-2-one

Role

alias

Source

HERB_v2

Preferred

Name

rel-(3aR,6S,6aR,10aR)-6,9-dimethyl-3-methylene-3,3a,4,5,6,6a,7,8-octahydro-2H-naphtho[8a,1-b]furan-2-one

Role

alias

Source

TCMBank

Preferred

Name

rel-(3aR,6S,6aR,10aR)-6,9-dimethyl-3-methylene-3,3a,4,5,6,6a,7,8-octahydro-2H-naphtho[8a,1-b]furan-2-one

Role

alias

Source

itcmdb_public

Preferred

Name

Deoxyisoartemisinin B

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Deoxyisoartemisinin b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

deoxyisoartemisinin b

Role

preferred

Source

TCMBank

Preferred

Yes

Name

黄花蒿

Role

TCM_name

Source

TCMBank

Preferred

Name

HUANG HUA HAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Sweet Wormwood

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Epideoxyarteannuin B

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

epideoxyarteannuin b

Role

preferred

Source

TCMBank

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

(3aS,6R,6aS,10aS)-6,9-dimethyl-3-methylidene-4,5,6,6a,7,8-hexahydro-3aH-benzo[h][1]benzofuran-2-one2H-naphtho[8a,1-b]furan-2-one, 3,3a,4,5,6,6a,7,8-octahydro-6,9-dimethyl-3-methylene-, (3aS,6R,6aS,10aS)-6,9-Dimethyl-3-methylene-3,3a,4,5,6,6a,7,8-octahydro-1-oxa-cyclopenta(d)naphthalen-2-one6,9-Dimethyl-3-methylene-3,3a,4,5,6,6a,7,8-octahydro-1-oxa-cyclopenta[d]naphthalen-2-one78092-22-5DTXSID00348378InChI=1/C15H20O2/c1-9-4-6-12-10(2)5-7-13-11(3)14(16)17-15(12,13)8-9/h8,10,12-13H,3-7H2,1-2H3/t10-,12+,13+,15-/m1/sarteannuin B, deoxyrel-(3aR,6S,6aR,10aR)-6,9-dimethyl-3-methylene-3,3a,4,5,6,6a,7,8-octahydro-2H-naphtho[8a,1-b]furan-2-oneDeoxyisoartemisinin B黄花蒿HUANG HUA HAOSweet WormwoodEpideoxyarteannuin B

Cross References

Trusted external identifiers retained for this final record.

Cas

78092-22-584237-06-9

Herb

HBIN023350HBIN023370HBIN025330

Tcmid

6890

Tcmsp

MOL007392MOL007433

Sym Map

SMIT08839SMIT08871SMIT01400

Tcm Id

4598

Pub Chem

63662513969118

Tcmbank

TCMBANKIN021088TCMBANKIN025253TCMBANKIN055861TCMBANKIN036769

Etcm Ingredient

Deoxyarteannuin BEpideoxyarteannuin B

Itcmdb Generated

ITX-INGREDIENT-A2252FAB5A5BITX-INGREDIENT-8D24DCBF93FCITX-INGREDIENT-2DCB559D29AA

Attributes

Merged source attributes and domain-specific metadata.

3.69011

2.06387

2.11846

Bic

0.82748

Cic

0.39734

Phi

2.34192

Sic

0.90278

Log D

3.579

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

3.579

Chi 0

12.2067

Chi 1

8.04334

Chi 2

7.92795

In Ch I

InChI=1S/C15H20O2/c1-9-4-6-12-10(2)5-7-13-11(3)14(16)17-15(12,13)8-9/h8,10,12-13H,3-7H2,1-2H3/t10-,12+,13+,15-/m1/s1

Mol Wt

232.323

Pmi X

121.712

Cas Id

78092-22-5

Energy

26.65

Sc 3 C

Sc 3 P

Smiles

CC1CCC2C(=C)C(=O)OC23C1CCC(=C3)C

Zagreb

Chi 3 C

1.7126

Chi 3 P

7.03003

Chi V 0

10.6614

Chi V 1

6.64828

Chi V 2

6.01139

Kappa 1

12.0554

Kappa 2

Kappa 3

1.61983

Mol Log P

3.240600000000002

Sc 3 Ch

Version

v1,v2

Alog P Mr

67.124

Chi 3 Ch

Dipole X

-2.00135

Dipole Y

1.45428

Dipole Z

0.06105

Iac Mean

1.23534

In Ch Ikey

FRCNDCUEKFCJQI-GVUJHPQVSA-N

Is Chiral

Ob Score

71.97871.97803771.97803728

Suppress

Tcm Name

黄花蒿

Admet Bbb

0.537

Chi V 3 C

1.10381

Chi V 3 P

4.99569

Es Sum D O

11.852

Es Sum T N

E Adj Equ

234.271

E Adj Mag

354.413

Hba Count

Hbd Count

Iac Total

45.7079

Jurs Rasa

0.83511

Jurs Rncg

0.27475

Jurs Rncs

3.53265

Jurs Rpcg

0.6535

Jurs Rpcs

1.89405

Jurs Rpsa

0.16488

Jurs Sasa

394.485

Jurs Tasa

329.442

Jurs Tpsa

65.0431

Num Atoms

Num Bonds

Num Rings

Shadow Xy

57.6038

Shadow Xz

39.7488

Shadow Yz

38.9139

Shadow Nu

1.62438

Tcm Name2

HUANG HUA HAO

V Adj Equ

162.275

V Adj Mag

199.421

Mol2 Path

/TCM_database/2003_3d_all/2740.mol2

Reference

2, 660

Chi V 3 Ch

Dipole Mag

2.47468

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

5.795

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

11.2147

Kappa 2 Am

3.55004

Kappa 3 Am

1.39737

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

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

Es Sum Aas N

Es Sum D Ch2

3.951

Es Sum Dds N

Es Sum Ds Ch

2.233

Es Sum Dss C

1.899

Es Sum S Ch3

4.446

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-368.4

Jurs Dpsa 3

35.1454

Jurs Fnsa 1

0.96693

Jurs Fnsa 2

-1.05756

Jurs Fnsa 3

-0.08638

Jurs Fpsa 1

0.03306

Jurs Fpsa 2

0.01463

Jurs Fpsa 3

0.00271

Jurs Pnsa 1

381.442

Jurs Pnsa 2

-417.19

Jurs Pnsa 3

-34.0734

Jurs Ppsa 1

13.0424

Jurs Ppsa 3

1.07197

Jurs Wnsa 1

150.473

Jurs Wnsa 2

-164.575

Jurs Wnsa 3

-13.4415

Jurs Wpsa 1

5.14503

Jurs Wpsa 3

0.42287

Num Pi Bonds

Tcm Name En

Sweet Wormwood

Admet Psa 2 D

26.23

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

4.541

Es Sum Ss Nh2

Es Sum Sss Ch

1.369

Es Sum Sss Nh

Es Sum Ssss C

-0.34

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

3.579

Admet Ext Ppb

2.03037

Drug Likeness

0.364

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

1.91842

Shadow Xyfrac

0.61875

Shadow Xzfrac

0.69354

Shadow Yzfrac

0.64516

Strain Energy

6.75

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

232.146

Molecular Sasa

405.456

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

9.40531

Shadow Ylength

9.89833

Shadow Zlength

6.0936

Admet Bbb Level

Isomeric Smiles

C[C@@H]1CC[C@H]2C(=C)C(=O)O[C@]23[C@H]1CCC(=C3)C

Molecular Savol

349.879

Molecule Weight

232.35

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-2.54321

Admet Solubility

-5.023

Canonical Smiles

CC1CCC2C(=C)C(=O)OC23C1CCC(=C3)C

Herb Alias Names

arteannuin B, deoxy78092-22-5(3aS,6R,6aS,10aS)-6,9-dimethyl-3-methylidene-4,5,6,6a,7,8-hexahydro-3aH-benzo[h][1]benzofuran-2-oneDTXSID003483786,9-Dimethyl-3-methylene-3,3a,4,5,6,6a,7,8-octahydro-1-oxa-cyclopenta[d]naphthalen-2-one2H-naphtho[8a,1-b]furan-2-one, 3,3a,4,5,6,6a,7,8-octahydro-6,9-dimethyl-3-methylene-, (3aS,6R,6aS,10aS)-rel-(3aR,6S,6aR,10aR)-6,9-dimethyl-3-methylene-3,3a,4,5,6,6a,7,8-octahydro-2H-naphtho[8a,1-b]furan-2-one6,9-Dimethyl-3-methylene-3,3a,4,5,6,6a,7,8-octahydro-1-oxa-cyclopenta(d)naphthalen-2-one(3aS,6R,6aS,10aS)-6,9-dimethyl-3-methylidene-4,5,6,6a,7,8-hexahydro-3aH-benzo(h)(1)benzofuran-2-one

Minimized Energy

19.9

Molecular Weight

232.150

Molecular Volume

197.91

Molecular Weight

232.32

Molecule Formula

C15H20O2

Num Macro Chains

Molecular Formula

C15H20O2

Molecular Formula

C15H20O2

Molecular Formula

C15H20O2

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

49.5212

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-3.311

Admet Ext Hepatotoxic

-7.9749

Admet Unknown Alog P98

Molecular Surface Area

239.3

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

26.3

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.122

Admet Ext Ppb Applicability#Md

12.9592

Fda Maximum Daily Dose (Fdamdd)

0.897

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

8.99934

Admet Ext Ppb Applicability#Mdpvalue

0.006443

Molecular Fractional Polar Surface Area

0.109

Admet Ext Hepatotoxic Applicability#Md

10.1111

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.391212

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.070397

Quantitative Estimate Of Drug Likeness（Qed）

0.364