IngredientID 10214

Alpha-agarofuran

C15H24O

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Herb: 4Ingredient: 1Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 10214
Core Entity Id: 14515
Source Entity Count: 1
Preferred Name: Alpha-agarofuran
Name En
Pubchem Id: 10857022
Smiles Canonical: CC1=CCCC2(C13CC(CC2)C(O3)(C)C)C
Molecular Formula: C15H24O
Molecular Weight: 220.3560
Inchikey: ZLQADKTVJQXDIG-SNPRPXQTSA-N
Inchi: InChI=1S/C15H24O/c1-11-6-5-8-14(4)9-7-12-10-15(11,14)16-13(12,2)3/h6,12H,5,7-10H2,1-4H3/t12-,14+,15+/m1/s1
Isomeric Smiles: CC1=CCC[C@@]2([C@]13C[C@@H](CC2)C(O3)(C)C)C
Cas Id
Ob Score
Mol Logp: 4.0805
Num H Donors: 0
Num H Acceptors: 1
Num Rotatable Bonds: 0
Drug Likeness: 0.5590
Polar Surface Area: 9.2300
Molecular Volume: 207.8500
Alogp: 3.4850

Names

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

Name

Alpha-Agarofuran

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Alpha-agarofuran

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Alpha-agarofuran

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

alpha-Agarofuran

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

alpha-agarofuran

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(1R,6S,9R)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene

Role

alias

Source

HERB_v2

Preferred

Name

(1R,6S,9R)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene

Role

alias

Source

itcmdb_public

Preferred

Name

5956/12/7

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL17627627

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL17627627

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL17627627

Role

alias

Source

HERB_v2

Preferred

Name

alpha-Agarofuran

Role

alias

Source

TCMBank

Preferred

Name

α-agarofuran

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(1R,6S,9R)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene5956/12/7SCHEMBL17627627α-agarofuran

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN015335

Npass

NPC280884

Tcmid

2334039211703

Sym Map

SMIT01709SMIT14184

Tcm Id

213896976

Pub Chem

10857022

Tcmbank

TCMBANKIN046138

Etcm Ingredient

alpha-Agarofuran

Itcmdb Generated

ITX-INGREDIENT-EC5DC1DEC896

Attributes

Merged source attributes and domain-specific metadata.

3.25

2.0777

2.12028

Bic

0.76507

Cic

0.75

Phi

1.98129

Sic

0.8125

Log D

3.485

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

3.485

Chi 0

11.6044

Chi 1

7.39721

Chi 2

8.11515

In Ch I

InChI=1S/C15H24O/c1-11-6-5-8-14(4)9-7-12-10-15(11,14)16-13(12,2)3/h6,12H,5,7-10H2,1-4H3/t12-,14+,15+/m1/s1

Mol Wt

220.356

Pmi X

78.5614

Energy

22.68

Sc 3 C

Sc 3 P

Smiles

CC1=CCCC2(C13CC(CC2)C(O3)(C)C)C

Zagreb

37 Flag

Chi 3 C

2.60095

Chi 3 P

7.04249

Chi V 0

11.0985

Chi V 1

6.771

Chi V 2

6.95872

C Count

Kappa 1

11.1111

Kappa 2

3.05931

Kappa 3

1.25827

Mol Log P

4.080500000000003

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

67.296

Chi 3 Ch

Dipole X

-1.00291

Dipole Y

0.00349

Dipole Z

-0.38881

Iac Mean

1.10586

In Ch Ikey

ZLQADKTVJQXDIG-SNPRPXQTSA-N

Is Chiral

Suppress

Admet Bbb

0.782

Chi V 3 C

2.02948

Chi V 3 P

5.75746

Es Sum D O

Es Sum T N

E Adj Equ

228.194

E Adj Mag

369.16

Hba Count

Hbd Count

Iac Total

44.2347

Jurs Rasa

0.97293

Jurs Rncg

0.42766

Jurs Rncs

4.21566

Jurs Rpcg

0.58497

Jurs Rpcs

Jurs Rpsa

0.02706

Jurs Sasa

364.176

Jurs Tasa

354.319

Jurs Tpsa

9.85744

Num Atoms

Num Bonds

Num Rings

Shadow Xy

51.905

Shadow Xz

41.1262

Shadow Yz

34.7459

Shadow Nu

1.53618

V Adj Equ

149.984

V Adj Mag

186.117

Mol2 Path

/TCM_database/2003_3d_all/214.mol2

Reference

6, 16

Chi V 3 Ch

Dipole Mag

1.07563

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

6.611

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

10.829

Kappa 2 Am

2.92739

Kappa 3 Am

1.19297

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

Es Sum Dds N

Es Sum Ds Ch

2.422

Es Sum Dss C

1.51

Es Sum S Ch3

9.335

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-364.176

Jurs Dpsa 3

18.5147

Jurs Fnsa 1

Jurs Fnsa 2

-0.85075

Jurs Fnsa 3

-0.05085

Jurs Fpsa 1

Jurs Fpsa 2

Jurs Fpsa 3

Jurs Pnsa 1

364.176

Jurs Pnsa 2

-309.823

Jurs Pnsa 3

-18.5148

Jurs Ppsa 1

Jurs Ppsa 3

Jurs Wnsa 1

132.624

Jurs Wnsa 2

-112.83

Jurs Wnsa 3

-6.74264

Jurs Wpsa 1

Jurs Wpsa 3

Num Pi Bonds

Admet Psa 2 D

8.93

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

6.537

Es Sum Ss Nh2

Es Sum Sss Ch

0.765

Es Sum Sss Nh

Es Sum Ssss C

0.567

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

3.486

Admet Ext Ppb

-0.11389

Drug Likeness

0.559

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

1.75206

Shadow Xyfrac

0.67022

Shadow Xzfrac

0.70228

Shadow Yzfrac

0.68922

Strain Energy

2.13

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

220.183

Molecular Sasa

395.949

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

9.48472

Shadow Ylength

8.16516

Shadow Zlength

6.17418

Admet Bbb Level

Isomeric Smiles

CC1=CCC[C@@]2([C@]13C[C@@H](CC2)C(O3)(C)C)C

Molecular Savol

336.046

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-2.66569

Admet Solubility

-4.981

Canonical Smiles

CC1=CCCC2(C13CC(CC2)C(O3)(C)C)C

Herb Alias Names

SCHEMBL17627627(1R,6S,9R)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene

Minimized Energy

20.55

Molecular Weight

220.180

Molecular Volume

207.85

Molecular Weight

220.35 g/mol

Molecule Formula

C15H24O

Num Macro Chains

Molecular Formula

C15H24O

Molecular Formula

C15H24O

Molecular Formula

C15H24O

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

22.682

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-4.355

Admet Ext Hepatotoxic

-4.43659

Admet Unknown Alog P98

Molecular Surface Area

255.76

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

9.23

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.057

Admet Ext Ppb Applicability#Md

11.4615

Fda Maximum Daily Dose (Fdamdd)

0.149

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

10.2266

Admet Ext Ppb Applicability#Mdpvalue

0.264063

Molecular Fractional Polar Surface Area

0.036

Admet Ext Hepatotoxic Applicability#Md

9.8961

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.083161

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.11199

Quantitative Estimate Of Drug Likeness（Qed）

0.559