IngredientID 16439

Dehydrocostus lactone

C15H18O2

Relationship Network

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

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Herb: 12Ingredient: 1Reference: 4Target: 12Links: 28

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 16439
Core Entity Id: 21441
Source Entity Count: 1
Preferred Name: Dehydrocostus lactone
Name En
Pubchem Id: 73174
Smiles Canonical: C=C1CCC2C(C3C1CCC3=C)OC(=O)C2=C
Molecular Formula: C15H18O2
Molecular Weight: 230.3070
Inchikey: NETSQGRTUNRXEO-XUXIUFHCSA-N
Inchi: InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h11-14H,1-7H2/t11-,12-,13-,14-/m0/s1
Isomeric Smiles: C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1CCC3=C)OC(=O)C2=C
Cas Id: 477-43-0
Ob Score: 58.5679
Mol Logp: 3.0166
Num H Donors: 0
Num H Acceptors: 2
Num Rotatable Bonds: 0
Drug Likeness: 0.3630
Polar Surface Area: 26.3000
Molecular Volume: 191.3900
Alogp: 3.2820

Names

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

Name

Dehydrocostus Lactone

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Dehydrocostus lactone

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Dehydrocostus lactone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Dehydrocostus lactone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

dehydrocostus lactone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

越西木香;木香;川木香

Role

TCM_name

Source

TCMBank

Preferred

Name

YUE XI MU XIANG;MU XIANG;CHUAN MU XIANG

Role

TCM_name2

Source

TCMBank

Preferred

Name

DenticuIate Viadimiria;Common AuckIandia (Costustoot);Common Viadimiria

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(-)-dehydrocostus lactone

Role

alias

Source

itcmdb_public

Preferred

Name

(3aR,6aS,9aS,9bR)-3,6,9-tris(methylene)octahydroazuleno[4,5-b]furan-2,8(3H,4H)-dione

Role

alias

Source

TCMBank

Preferred

Name

(3aR,6aS,9aS,9bR)-3,6,9-tris(methylidene)octahydroazuleno[4,5-b]furan-2,8(3H,4H)-dione

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

(3aS,6aR,9aR,9bS)-3,6,9-trimethylene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one

Role

alias

Source

TCMBank

Preferred

Name

(3aS,6aR,9aR,9bS)-3,6,9-trimethylene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[5,4-d]furan-2-one

Role

alias

Source

TCMBank

Preferred

Name

(3aS,6aR,9aR,9bS)-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one

Role

alias

Source

TCMBank

Preferred

Name

(3aS,6aR,9aR,9bS)-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[5,4-d]furan-2-one

Role

alias

Source

TCMBank

Preferred

Name

(3aS,6aR,9aR,9bS)-decahydro-3,6,9-tris(methylene)azuleno[4,5-b]furan-2(3H)-one

Role

alias

Source

TCMBank

Preferred

Name

(3as,6ar,9ar,9bs)-3,6,9-trimethylidenedecahydroazuleno[4,5-b]furan-2(3h)-one

Role

alias

Source

TCMBank

Preferred

Name

299D482

Role

alias

Source

TCMBank

Preferred

Name

477-43-0

Role

alias

Source

itcmdb_public

Preferred

Name

477-43-0

Role

alias

Source

TCMBank

Preferred

Name

477-43-0

Role

alias

Source

HERB_v2

Preferred

Name

71TRF5K040

Role

alias

Source

itcmdb_public

Preferred

Name

71TRF5K040

Role

alias

Source

HERB_v2

Preferred

Name

71TRF5K040

Role

alias

Source

TCMBank

Preferred

Name

74299-48-2

Role

alias

Source

TCMBank

Preferred

Name

AC1L2JE2

Role

alias

Source

TCMBank

Preferred

Name

AC1Q69K0

Role

alias

Source

TCMBank

Preferred

Name

AIDS-070708

Role

alias

Source

TCMBank

Preferred

Name

AKOS015896789

Role

alias

Source

TCMBank

Preferred

Name

AN-45158

Role

alias

Source

TCMBank

Preferred

Name

Azuleno(4,5-b)furan-2(3H)-one, decahydro-3,6,9-tris(methylene)-, (3aS-(3aalpha,6aalpha,9aalpha,9bbeta))-

Role

alias

Source

TCMBank

Preferred

Name

Azuleno[4,5-b]furan-2(3H)-one,decahydro-3,6,9-tris(methylene)-

Role

alias

Source

itcmdb_public

Preferred

Name

Azuleno[4,5-b]furan-2(3H)-one,decahydro-3,6,9-tris(methylene)-

Role

alias

Source

HERB_v2

Preferred

Name

Azuleno[4,5-b]furan-2(3H)-one,decahydro-3,6,9-tris(methylene)-

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

BDBM50370831

Role

alias

Source

TCMBank

Preferred

Name

C09387

Role

alias

Source

TCMBank

Preferred

Name

CCG-208469

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:244418

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:244418

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:244418

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL88985

Role

alias

Source

TCMBank

Preferred

Name

COSTUS LACTONE, DEHYDRO-

Role

alias

Source

itcmdb_public

Preferred

Name

COSTUS LACTONE, DEHYDRO-

Role

alias

Source

HERB_v2

Preferred

Name

CS-3636

Role

alias

Source

TCMBank

Preferred

Name

CTK5D9685

Role

alias

Source

TCMBank

Preferred

Name

D5366

Role

alias

Source

TCMBank

Preferred

Name

Dehydro-costus lactone (6CI,7CI)

Role

alias

Source

TCMBank

Preferred

Name

Dehydrocostus lactone, >=98% (HPLC)

Role

alias

Source

TCMBank

Preferred

Name

Dehydrocostus lactone, analytical standard

Role

alias

Source

TCMBank

Preferred

Name

EBD10311

Role

alias

Source

TCMBank

Preferred

Name

Epiligulyl oxide

Role

alias

Source

itcmdb_public

Preferred

Name

Epiligulyl oxide

Role

alias

Source

TCMBank

Preferred

Name

Epiligulyl oxide

Role

alias

Source

HERB_v2

Preferred

Name

FT-0082396

Role

alias

Source

TCMBank

Preferred

Name

Guaia-4(15),10(14),11(13)-trien-12-oic acid, 6alpha-hydroxy-, gamma-lactone

Role

alias

Source

TCMBank

Preferred

Name

HY-N0591

Role

alias

Source

TCMBank

Preferred

Name

I07-0243

Role

alias

Source

TCMBank

Preferred

Name

MCULE-3657815830

Role

alias

Source

TCMBank

Preferred

Name

MolPort-006-822-624

Role

alias

Source

TCMBank

Preferred

Name

NP-009694

Role

alias

Source

TCMBank

Preferred

Name

SC-19761

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL699070

Role

alias

Source

TCMBank

Preferred

Name

UNII-71TRF5K040

Role

alias

Source

TCMBank

Preferred

Name

ZB015154

Role

alias

Source

TCMBank

Preferred

Name

ZINC898477

Role

alias

Source

TCMBank

Preferred

Name

[3aS-(3aalpha,6aalpha,9aalpha,9bbeta)]-Decahydro-3,6,9-tris(methylene)-azuleno[4,5-b]furan-2(3H)-one

Role

alias

Source

TCMBank

Preferred

Name

dehydrocostuslactone

Role

alias

Source

HERB_v2

Preferred

Name

dehydrocostuslactone

Role

alias

Source

TCMBank

Preferred

Name

(3As,6Ar,9Ar,9Br)-3,6,9-Trimethylene-3A,4,5,6A,7,8,9A,9B-Octahydroazuleno[5,4-D]Furan-2-One

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(3aS,6aR,9aR,9bR)-3,6,9-trimethylene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[5,4-d]furan-2-one

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(3as,6ar,9ar,9br)-3,6,9-trimethylene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[5,4-d]furan-2-one

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(3aS,6aR,9aR,9bR)-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[5,4-d]furan-2-one

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

越西木香;木香;川木香YUE XI MU XIANG;MU XIANG;CHUAN MU XIANGDenticuIate Viadimiria;Common AuckIandia (Costustoot);Common Viadimiria(-)-dehydrocostus lactone(3aR,6aS,9aS,9bR)-3,6,9-tris(methylene)octahydroazuleno[4,5-b]furan-2,8(3H,4H)-dione(3aR,6aS,9aS,9bR)-3,6,9-tris(methylidene)octahydroazuleno[4,5-b]furan-2,8(3H,4H)-dione(3aS,6aR,9aR,9bS)-3,6,9-Trimethylenedecahydroazuleno[4,5-b]furan-2(9bH)-one(3aS,6aR,9aR,9bS)-3,6,9-trimethylene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one(3aS,6aR,9aR,9bS)-3,6,9-trimethylene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[5,4-d]furan-2-one(3aS,6aR,9aR,9bS)-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one(3aS,6aR,9aR,9bS)-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[5,4-d]furan-2-one(3aS,6aR,9aR,9bS)-decahydro-3,6,9-tris(methylene)azuleno[4,5-b]furan-2(3H)-one(3as,6ar,9ar,9bs)-3,6,9-trimethylidenedecahydroazuleno[4,5-b]furan-2(3h)-one299D482477-43-071TRF5K04074299-48-2AC1L2JE2AC1Q69K0AIDS-070708AKOS015896789AN-45158Azuleno(4,5-b)furan-2(3H)-one, decahydro-3,6,9-tris(methylene)-, (3aS-(3aalpha,6aalpha,9aalpha,9bbeta))-Azuleno[4,5-b]furan-2(3H)-one,decahydro-3,6,9-tris(methylene)-Azuleno[4,5-b]furan-2(3H)-one,decahydro-3,6,9-tris(methylene)-, (3aS,6aR,9aR,9bS)-BDBM50370831C09387CCG-208469CHEBI:244418CHEMBL88985COSTUS LACTONE, DEHYDRO-CS-3636CTK5D9685D5366Dehydro-costus lactone (6CI,7CI)Dehydrocostus lactone, >=98% (HPLC)Dehydrocostus lactone, analytical standardEBD10311Epiligulyl oxideFT-0082396Guaia-4(15),10(14),11(13)-trien-12-oic acid, 6alpha-hydroxy-, gamma-lactoneHY-N0591I07-0243MCULE-3657815830MolPort-006-822-624NP-009694SC-19761SCHEMBL699070UNII-71TRF5K040ZB015154ZINC898477[3aS-(3aalpha,6aalpha,9aalpha,9bbeta)]-Decahydro-3,6,9-tris(methylene)-azuleno[4,5-b]furan-2(3H)-onedehydrocostuslactone(3As,6Ar,9Ar,9Br)-3,6,9-Trimethylene-3A,4,5,6A,7,8,9A,9B-Octahydroazuleno[5,4-D]Furan-2-One(3aS,6aR,9aR,9bR)-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[5,4-d]furan-2-one

Cross References

Trusted external identifiers retained for this final record.

Cas

477-43-074299-48-2

Hit

C0518

Herb

HBIN023000HBIN007992

Npass

NPC143979NPC281059

Tcmid

231994890

Tcmsp

MOL001298MOL010536

Sym Map

SMIT00368SMIT14944SMIT11568

Tcm Id

10520153611536215468156001567215673180491805048975107

Pub Chem

7317411673075

Tcmbank

TCMBANKIN000081TCMBANKIN040120TCMBANKIN055642TCMBANKIN034584

Etcm Ingredient

Dehydro-costuslactoneDehydrocostus lactone(3aS,6aR,9aR,9bR)-3,6,9-trimethylene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[5,4-d]furan-2-one

Itcmdb Generated

ITX-INGREDIENT-4B4493B9F3C4ITX-INGREDIENT-C82AE15A5A1DITX-INGREDIENT-D175625BB754ITX-INGREDIENT-DE0867F9AD9DITX-INGREDIENT-7DF09836DFF5

Attributes

Merged source attributes and domain-specific metadata.

3.14628

1.96507

2.0143

Bic

0.69553

Cic

0.94117

Phi

2.36991

Sic

0.76974

Log D

3.282

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

3.282

Chi 0

12.1543

Chi 1

8.09222

Chi 2

7.75028

In Ch I

InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h11-14H,1-7H2/t11-,12-,13-,14-/m0/s1

Mol Wt

230.3069999999999

Pmi X

102.80779.803

Cas Id

477-43-0

Energy

51.3253.74

Sc 3 C

Sc 3 P

Smiles

C=C1CCC2C(C3C1CCC3=C)OC(=O)C2=C[C@@]1([H])(C(=C([H])[H])C([H])([H])C([H])([H])[C@]([H])(C(=C([H])[H])C(=O)O2)[C@]23[H])[C@]3([H])C(=C([H])[H])C([H])([H])C1([H])[H]

Zagreb

37 Flag

Chi 3 C

1.41891

Chi 3 P

7.05423

Chi V 0

10.0756

Chi V 1

6.34423

Chi V 2

5.52777

C Count

Kappa 1

12.0554

Kappa 2

4.28061

Kappa 3

1.77777

Mol Log P

3.016600000000001

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

65.971

Chi 3 Ch

Dipole X

1.905972.24113

Dipole Y

3.13273.16945

Dipole Z

-1.438910.3805

Iac Mean

1.25322

In Ch Ikey

NETSQGRTUNRXEO-XUXIUFHCSA-N

Is Chiral

Ob Score

58.5679468958.56794758.568

Suppress

Tcm Name

月桂叶越西木香;木香;川木香

Admet Bbb

0.445

Chi V 3 C

0.84289

Chi V 3 P

4.68559

Es Sum D O

11.655

Es Sum T N

E Adj Equ

229.559

E Adj Mag

339.763

Hba Count

Hbd Count

Iac Total

43.8629

Jurs Rasa

0.825540.82825

Jurs Rncg

0.2658

Jurs Rncs

3.018873.18975

Jurs Rpcg

0.68043

Jurs Rpcs

4.765964.9303

Jurs Rpsa

0.171740.17445

Jurs Sasa

385.31392.798

Jurs Tasa

318.09325.336

Jurs Tpsa

67.220467.4619

Num Atoms

Num Bonds

Num Rings

Shadow Xy

56.628259.482

Shadow Xz

38.516740.9865

Shadow Yz

31.035737.2864

Shadow Nu

1.635231.71275

Tcm Name2

YUE GUI YEYUE XI MU XIANG;MU XIANG;CHUAN MU XIANG

V Adj Equ

162.275

V Adj Mag

199.421

Mol2 Path

/TCM_database/2003_3d_all/2051.mol2/TCM_database/2007_3d_all/04891.mol2

Reference

2, 6, 658, 6602, 6, 658, 660, 4248, 4415, 4720, 5508

Chi V 3 Ch

Dipole Mag

3.686644.13987

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

5.549

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

10.97

Kappa 2 Am

3.67261

Kappa 3 Am

1.46942

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

12.266

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

2.997

Es Sum S Ch3

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-306.09-335.798

Jurs Dpsa 3

39.07240.1325

Jurs Fnsa 1

0.897190.92744

Jurs Fnsa 2

-1.0387-1.07371

Jurs Fnsa 3

-0.09294-0.09502

Jurs Fpsa 1

0.072550.1028

Jurs Fpsa 2

0.030770.0436

Jurs Fpsa 3

0.007150.00847

Jurs Pnsa 1

345.7364.298

Jurs Pnsa 2

-400.219-421.75

Jurs Pnsa 3

-35.8077-37.3226

Jurs Ppsa 1

28.500139.6103

Jurs Ppsa 3

2.809863.26431

Jurs Wnsa 1

133.202143.095

Jurs Wnsa 2

-154.209-165.662

Jurs Wnsa 3

-13.7971-14.6602

Jurs Wpsa 1

11.194815.2623

Jurs Wpsa 3

1.10371.25777

Num Pi Bonds

Tcm Name En

DenticuIate Viadimiria;Common AuckIandia (Costustoot);Common ViadimiriaGrecian Laurel Leaf

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

4.107

Es Sum Ss Nh2

Es Sum Sss Ch

0.923

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

3.2813.282

Admet Ext Ppb

2.31775

Drug Likeness

0.363

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

2.207552.23211

Shadow Xyfrac

0.690670.72386

Shadow Xzfrac

0.673710.69652

Shadow Yzfrac

0.679480.70797

Strain Energy

13.579.96

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

230.131

Molecular Sasa

401.462

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

10.20779.50922

Shadow Ylength

7.663829.05669

Shadow Zlength

5.815215.95983

Admet Bbb Level

Isomeric Smiles

C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1CCC3=C)OC(=O)C2=C

Molecular Savol

348.659

Molecule Weight

230.33

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

0.617378

Admet Solubility

-4.714

Canonical Smiles

C=C1CCC2C(C3C1CCC3=C)OC(=O)C2=C

Herb Alias Names

477-43-0dehydrocostuslactoneEpiligulyl oxide(-)-dehydrocostus lactone71TRF5K040(-)-dehydrocostuslactoneCOSTUS LACTONE, DEHYDRO-CHEBI:244418Azuleno[4,5-b]furan-2(3H)-one,decahydro-3,6,9-tris(methylene)-

Minimized Energy

40.1741.36

Molecular Weight

230.130336.120

Molecular Volume

191.39194.48

Molecular Weight

230.3230.302

Molecule Formula

C15H18O2

Num Macro Chains

Molecular Formula

C15H18O2C17H20O7

Molecular Formula

C15H18O2

Molecular Formula

C15H18O2

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

-2.766

Admet Ext Hepatotoxic

-3.90678

Admet Unknown Alog P98

Molecular Surface Area

229.47

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

0.123

Admet Ext Ppb Applicability#Md

11.6037

Fda Maximum Daily Dose (Fdamdd)

0.1940.885

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

10.4463

Admet Ext Ppb Applicability#Mdpvalue

0.208272

Molecular Fractional Polar Surface Area

0.114

Admet Ext Hepatotoxic Applicability#Md

11.4732

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.058505

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.001237

Quantitative Estimate Of Drug Likeness（Qed）

0.3630.412