IngredientID 17126

Dihydrodehydrocostus lactone

C15H20O2

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Herb: 4Ingredient: 1Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 17126
Core Entity Id: 22205
Source Entity Count: 1
Preferred Name: Dihydrodehydrocostus lactone
Name En
Pubchem Id: 5316702
Smiles Canonical: C=C1CC[C@@H]2C(=C)CC[C@H]3[C@H](OC(=O)[C@@H]3C)[C@H]12
Molecular Formula: C15H20O2
Molecular Weight: 232.3230
Inchikey: UJADCNYXDHHISU-UHFFFAOYSA-N
Inchi: InChI=1S/C15H20O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h10-14H,1-2,4-7H2,3H3
Isomeric Smiles: CC1C2CCC(=C)C3CCC(=C)C3C2OC1=O
Cas Id
Ob Score
Mol Logp: 3.0965
Num H Donors: 0
Num H Acceptors: 2
Num Rotatable Bonds: 0
Drug Likeness: 0.4740
Polar Surface Area: 26.3000
Molecular Volume: 202.7100
Alogp: 3.2670

Names

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

Name

Dihydrodehydrocostus lactone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Dihydrodehydrocostus lactone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Dihydrodehydrocostus lactone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Dihydrodehydrocostus lactone

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

木香

Role

TCM_name

Source

TCMBank

Preferred

Name

MU XIANG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Common AuckIandia (Costustoot)

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(+)-Mokkolactone

Role

alias

Source

itcmdb_public

Preferred

Name

(+)-Mokkolactone

Role

alias

Source

HERB_v2

Preferred

Name

(3S,3aS,6aR,9aR,9bS)-3-Methyl-6,9-dimethylenedecahydroazuleno[4,5-b]furan-2(9bH)-one

Role

alias

Source

HERB_v2

Preferred

Name

(3S,3aS,6aR,9aR,9bS)-3-Methyl-6,9-dimethylenedecahydroazuleno[4,5-b]furan-2(9bH)-one

Role

alias

Source

itcmdb_public

Preferred

Name

11.beta.,13-Dihydrodehydrocostus lactone

Role

alias

Source

HERB_v2

Preferred

Name

11.beta.,13-Dihydrodehydrocostus lactone

Role

alias

Source

itcmdb_public

Preferred

Name

Azuleno[4,5-b]furan-2(3H)-one, decahydro-3-methyl-6,9-bis(methylene)-, (3S,3aS,6aR,9aR,9bS)-

Role

alias

Source

itcmdb_public

Preferred

Name

Azuleno[4,5-b]furan-2(3H)-one, decahydro-3-methyl-6,9-bis(methylene)-, (3S,3aS,6aR,9aR,9bS)-

Role

alias

Source

HERB_v2

Preferred

Name

Azuleno[4,5-b]furan-2(3H)-one, decahydro-3-methyl-6,9-bis(methylene)-, [3S-(3.alpha.,3a.alpha.,6a.alpha.,9a.alpha.,9b.beta.)]-

Role

alias

Source

HERB_v2

Preferred

Name

Azuleno[4,5-b]furan-2(3H)-one, decahydro-3-methyl-6,9-bis(methylene)-, [3S-(3.alpha.,3a.alpha.,6a.alpha.,9a.alpha.,9b.beta.)]-

Role

alias

Source

itcmdb_public

Preferred

Name

Dehydrodihydrocostus lactone

Role

alias

Source

HERB_v2

Preferred

Name

Dehydrodihydrocostus lactone

Role

alias

Source

itcmdb_public

Preferred

Name

Guaia-4(15),10(14)-dien-12-oic acid, 6-hydroxy-, .gamma.-lactone

Role

alias

Source

HERB_v2

Preferred

Name

Guaia-4(15),10(14)-dien-12-oic acid, 6-hydroxy-, .gamma.-lactone

Role

alias

Source

itcmdb_public

Preferred

Name

UJADCNYXDHHISU-UHFFFAOYSA-N

Role

alias

Source

HERB_v2

Preferred

Name

UJADCNYXDHHISU-UHFFFAOYSA-N

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

木香MU XIANGCommon AuckIandia (Costustoot)(+)-Mokkolactone(3S,3aS,6aR,9aR,9bS)-3-Methyl-6,9-dimethylenedecahydroazuleno[4,5-b]furan-2(9bH)-one11.beta.,13-Dihydrodehydrocostus lactoneAzuleno[4,5-b]furan-2(3H)-one, decahydro-3-methyl-6,9-bis(methylene)-, (3S,3aS,6aR,9aR,9bS)-Azuleno[4,5-b]furan-2(3H)-one, decahydro-3-methyl-6,9-bis(methylene)-, [3S-(3.alpha.,3a.alpha.,6a.alpha.,9a.alpha.,9b.beta.)]-Dehydrodihydrocostus lactoneGuaia-4(15),10(14)-dien-12-oic acid, 6-hydroxy-, .gamma.-lactoneUJADCNYXDHHISU-UHFFFAOYSA-N

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN023865

Tcmid

103073011539600

Pub Chem

5316702

Tcmbank

TCMBANKIN023269

Etcm Ingredient

Dihydrodehydrocostus lactone

Itcmdb Generated

ITX-INGREDIENT-7447F0EC3706ITX-INGREDIENT-B06378F684CB

Attributes

Merged source attributes and domain-specific metadata.

3.17512

1.93737

1.98607

Bic

0.712

Cic

0.91233

Phi

2.51151

Sic

0.77679

Log D

3.267

Sc 0

Sc 1

Sc 2

Alog P

3.267

Chi 0

12.1543

Chi 1

8.09222

Chi 2

7.75028

In Ch I

InChI=1S/C15H20O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h10-14H,1-2,4-7H2,3H3

Mol Wt

232.323

Pmi X

81.8334

Energy

53.04

Sc 3 C

Sc 3 P

Smiles

[C@]1([H])(C(=C([H])[H])C([H])([H])C([H])([H])[C@]([H])([C@@]([H])(C([H])([H])[H])C(=O)O2)[C@]23[H])[C@@]3([H])C(=C([H])[H])C([H])([H])C1([H])[H]

Zagreb

Chi 3 C

1.41891

Chi 3 P

7.05423

Chi V 0

10.4459

Chi V 1

6.65137

Chi V 2

5.88015

Kappa 1

12.0554

Kappa 2

4.28061

Kappa 3

1.77777

Mol Log P

3.096500000000002

Sc 3 Ch

Alog P Mr

66.167

Chi 3 Ch

Dipole X

1.91143

Dipole Y

3.74665

Dipole Z

1.16067

Iac Mean

1.23534

In Ch Ikey

UJADCNYXDHHISU-UHFFFAOYSA-N

Is Chiral

Tcm Name

木香

Admet Bbb

0.441

Chi V 3 C

0.93218

Chi V 3 P

5.04669

Es Sum D O

11.755

Es Sum T N

E Adj Equ

229.559

E Adj Mag

339.763

Hba Count

Hbd Count

Iac Total

45.7079

Jurs Rasa

0.837

Jurs Rncg

0.27432

Jurs Rncs

3.29198

Jurs Rpcg

0.65564

Jurs Rpcs

0.79177

Jurs Rpsa

0.16299

Jurs Sasa

388.688

Jurs Tasa

325.336

Jurs Tpsa

63.3524

Num Atoms

Num Bonds

Num Rings

Shadow Xy

54.6107

Shadow Xz

45.2022

Shadow Yz

33.7331

Shadow Nu

1.57037

Tcm Name2

MU XIANG

V Adj Equ

162.275

V Adj Mag

199.421

Mol2 Path

/TCM_database/2003_3d_all/2322.mol2

Reference

Chi V 3 Ch

Dipole Mag

4.36327

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

5.649

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

11.2147

Kappa 2 Am

3.80712

Kappa 3 Am

1.53664

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

8.433

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

2.618

Es Sum S Ch3

2.007

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-322.027

Jurs Dpsa 3

36.1792

Jurs Fnsa 1

0.91424

Jurs Fnsa 2

-1.03797

Jurs Fnsa 3

-0.08874

Jurs Fpsa 1

0.08575

Jurs Fpsa 2

0.03457

Jurs Fpsa 3

0.00434

Jurs Pnsa 1

355.358

Jurs Pnsa 2

-403.446

Jurs Pnsa 3

-34.491

Jurs Ppsa 1

33.3306

Jurs Ppsa 3

1.68823

Jurs Wnsa 1

138.123

Jurs Wnsa 2

-156.815

Jurs Wnsa 3

-13.4063

Jurs Wpsa 1

12.9552

Jurs Wpsa 3

0.65619

Num Pi Bonds

Tcm Name En

Common AuckIandia (Costustoot)

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

4.327

Es Sum Ss Nh2

Es Sum Sss Ch

1.374

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

3.267

Admet Ext Ppb

0.656113

Drug Likeness

0.474

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

2.13149

Shadow Xyfrac

0.687

Shadow Xzfrac

0.7125

Shadow Yzfrac

0.6664

Strain Energy

9.12

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

406.733

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

9.98135

Shadow Ylength

7.96401

Shadow Zlength

6.35601

Admet Bbb Level

Isomeric Smiles

CC1C2CCC(=C)C3CCC(=C)C3C2OC1=O

Molecular Savol

350.968

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-3.1627

Admet Solubility

-4.701

Canonical Smiles

CC1C2CCC(=C)C3CCC(=C)C3C2OC1=O

Herb Alias Names

(+)-MokkolactoneDehydrodihydrocostus lactoneUJADCNYXDHHISU-UHFFFAOYSA-NAzuleno[4,5-b]furan-2(3H)-one, decahydro-3-methyl-6,9-bis(methylene)-, (3S,3aS,6aR,9aR,9bS)-11.beta.,13-Dihydrodehydrocostus lactoneGuaia-4(15),10(14)-dien-12-oic acid, 6-hydroxy-, .gamma.-lactone(3S,3aS,6aR,9aR,9bS)-3-Methyl-6,9-dimethylenedecahydroazuleno[4,5-b]furan-2(9bH)-oneAzuleno[4,5-b]furan-2(3H)-one, decahydro-3-methyl-6,9-bis(methylene)-, [3S-(3.alpha.,3a.alpha.,6a.alpha.,9a.alpha.,9b.beta.)]-

Minimized Energy

43.92

Molecular Weight

232.150

Molecular Volume

202.71

Molecular Weight

232.318

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

-2.758

Admet Ext Hepatotoxic

-5.36853

Admet Unknown Alog P98

Molecular Surface Area

233.84

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

26.3

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.121

Admet Ext Ppb Applicability#Md

9.80291

Fda Maximum Daily Dose (Fdamdd)

0.876

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

10.0377

Admet Ext Ppb Applicability#Mdpvalue

0.943041

Molecular Fractional Polar Surface Area

0.112

Admet Ext Hepatotoxic Applicability#Md

8.44972

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.110662

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.727255

Quantitative Estimate Of Drug Likeness（Qed）

0.474