IngredientID 15419

Croomine

C18H27NO4

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: 2Ingredient: 1Target: 1Links: 3

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 15419
Core Entity Id: 20305
Source Entity Count: 1
Preferred Name: Croomine
Name En
Pubchem Id: 3085457
Smiles Canonical: CC1CC(OC1=O)C2CCC3N2CCCCC34CC(C(=O)O4)C
Molecular Formula: C18H27NO4
Molecular Weight: 321.4170
Inchikey: FOGTVYCUHQOMDW-QANXDEHQSA-N
Inchi: InChI=1S/C18H27NO4/c1-11-9-14(22-16(11)20)13-5-6-15-18(7-3-4-8-19(13)15)10-12(2)17(21)23-18/h11-15H,3-10H2,1-2H3/t11-,12+,13-,14-,15-,18-/m0/s1
Isomeric Smiles: C[C@H]1C[C@H](OC1=O)[C@@H]2CC[C@@H]3N2CCCC[C@]34C[C@H](C(=O)O4)C
Cas Id: 71239-66-2
Ob Score: 16.7140
Mol Logp: 2.2767
Num H Donors: 0
Num H Acceptors: 5
Num Rotatable Bonds: 1
Drug Likeness: 0.6940
Polar Surface Area: 55.8400
Molecular Volume: 274.0500
Alogp: 2.7840

Names

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

Name

Croomine

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Croomine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Croomine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Croomine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Croomine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Croomine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(3S,3'R,9S,9aS)-3'-methyl-3-((2S,4S)-4-methyl-5-oxooxolan-2-yl)spiro(1,2,3,5,6,7,8,9a-octahydropyrrolo(1,2-a)azepine-9,5'-oxolane)-2'-one

Role

alias

Source

itcmdb_public

Preferred

Name

(3S,3'R,9S,9aS)-3'-methyl-3-[(2S,4S)-4-methyl-5-oxo-2-tetrahydrofuranyl]-2'-spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-tetrahydrofuran]one

Role

alias

Source

TCMBank

Preferred

Name

(3S,3'R,9S,9aS)-3'-methyl-3-[(2S,4S)-4-methyl-5-oxo-oxolan-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one

Role

alias

Source

TCMBank

Preferred

Name

(3S,3'R,9S,9aS)-3'-methyl-3-[(2S,4S)-4-methyl-5-oxo-tetrahydrofuran-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-tetrahydrofuran]-2'-one

Role

alias

Source

TCMBank

Preferred

Name

(3S,3'R,9S,9aS)-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one

Role

alias

Source

HERB_v2

Preferred

Name

(3S,3'R,9S,9aS)-3-[(2S,4S)-5-keto-4-methyl-tetrahydrofuran-2-yl]-3'-methyl-spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-tetrahydrofuran]-2'-one

Role

alias

Source

TCMBank

Preferred

Name

71239-66-2

Role

alias

Source

HERB_v2

Preferred

Name

71239-66-2

Role

alias

Source

itcmdb_public

Preferred

Name

71239-66-2

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:69382

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:69382

Role

alias

Source

itcmdb_public

Preferred

Name

DTXCID40143905

Role

alias

Source

itcmdb_public

Preferred

Name

DTXCID40143905

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID40221414

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID40221414

Role

alias

Source

itcmdb_public

Preferred

Name

Q27137721

Role

alias

Source

HERB_v2

Preferred

Name

Q27137721

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL12920091

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL12920091

Role

alias

Source

itcmdb_public

Preferred

Name

Spiro(furan-2(5H),9'-(9H)pyrrolo(1,2-a)azepin)-5-one, decahydro-4-methyl-3'-(tetrahydro-4-methyl-5-oxo-2-furanyl)-, (3'S-(3'alpha(2R*,4R*),9'alpha(S*),9'aalpha))-

Role

alias

Source

HERB_v2

Preferred

Name

Spiro(furan-2(5H),9'-(9H)pyrrolo(1,2-a)azepin)-5-one, decahydro-4-methyl-3'-(tetrahydro-4-methyl-5-oxo-2-furanyl)-, (3'S-(3'alpha(2R*,4R*),9'alpha(S*),9'aalpha))-

Role

alias

Source

TCMBank

Preferred

Name

Spiro(furan-2(5H),9'-(9H)pyrrolo(1,2-a)azepin)-5-one, decahydro-4-methyl-3'-(tetrahydro-4-methyl-5-oxo-2-furanyl)-, (3'S-(3'alpha(2R*,4R*),9'alpha(S*),9'aalpha))-

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

(3S,3'R,9S,9aS)-3'-methyl-3-((2S,4S)-4-methyl-5-oxooxolan-2-yl)spiro(1,2,3,5,6,7,8,9a-octahydropyrrolo(1,2-a)azepine-9,5'-oxolane)-2'-one(3S,3'R,9S,9aS)-3'-methyl-3-[(2S,4S)-4-methyl-5-oxo-2-tetrahydrofuranyl]-2'-spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-tetrahydrofuran]one(3S,3'R,9S,9aS)-3'-methyl-3-[(2S,4S)-4-methyl-5-oxo-oxolan-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one(3S,3'R,9S,9aS)-3'-methyl-3-[(2S,4S)-4-methyl-5-oxo-tetrahydrofuran-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-tetrahydrofuran]-2'-one(3S,3'R,9S,9aS)-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one(3S,3'R,9S,9aS)-3-[(2S,4S)-5-keto-4-methyl-tetrahydrofuran-2-yl]-3'-methyl-spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-tetrahydrofuran]-2'-one71239-66-2CHEBI:69382DTXCID40143905DTXSID40221414Q27137721SCHEMBL12920091Spiro(furan-2(5H),9'-(9H)pyrrolo(1,2-a)azepin)-5-one, decahydro-4-methyl-3'-(tetrahydro-4-methyl-5-oxo-2-furanyl)-, (3'S-(3'alpha(2R*,4R*),9'alpha(S*),9'aalpha))-

Cross References

Trusted external identifiers retained for this final record.

Cas

71239-66-2

Herb

HBIN021734

Npass

NPC141344

Tcmsp

MOL009385

Sym Map

SMIT10524

Pub Chem

3085457

Tcmbank

TCMBANKIN048193

Etcm Ingredient

Croomine

Itcmdb Generated

ITX-INGREDIENT-A647CA35EE9E

Attributes

Merged source attributes and domain-specific metadata.

3.70813

1.5175

1.59033

Bic

0.77134

Cic

0.81542

Phi

3.85752

Sic

0.81973

Log D

1.491

Sc 0

Sc 1

Sc 2

Type

Blood ingredients

Alog P

2.784

Chi 0

16.1899

Chi 1

10.9996

Chi 2

10.6686

In Ch I

InChI=1S/C18H27NO4/c1-11-9-14(22-16(11)20)13-5-6-15-18(7-3-4-8-19(13)15)10-12(2)17(21)23-18/h11-15H,3-10H2,1-2H3/t11-,12+,13-,14-,15-,18-/m0/s1

Mol Wt

321.417

Pmi X

123.093

Cas Id

71239-66-2

Energy

75.52

Sc 3 C

Sc 3 P

Smiles

CC1CC(OC1=O)C2CCC3N2CCCCC34CC(C(=O)O4)C

Zagreb

132

37 Flag

Chi 3 C

2.10928

Chi 3 P

9.48084

Chi V 0

14.1238

Chi V 1

9.19135

Chi V 2

8.05856

C Count

Kappa 1

16.4674

Kappa 2

6.06374

Kappa 3

2.70852

Mol Log P

2.276700000000001

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

84.066

Chi 3 Ch

Dipole X

0.0218

Dipole Y

3.16024

Dipole Z

1.81402

Iac Mean

1.41504

In Ch Ikey

FOGTVYCUHQOMDW-QANXDEHQSA-N

Is Chiral

Ob Score

16.7139846916.71398516.714

Suppress

Admet Bbb

-0.177

Chi V 3 C

1.31587

Chi V 3 P

6.47858

Es Sum D O

23.856

Es Sum T N

E Adj Equ

354.616

E Adj Mag

505.754

Hba Count

Hbd Count

Iac Total

70.7522

Jurs Rasa

0.73987

Jurs Rncg

0.17762

Jurs Rncs

1.97927

Jurs Rpcg

0.30287

Jurs Rpcs

1.31673

Jurs Rpsa

0.26012

Jurs Sasa

494.889

Jurs Tasa

366.154

Jurs Tpsa

128.735

Num Atoms

Num Bonds

Num Rings

Shadow Xy

80.2436

Shadow Xz

58.2821

Shadow Yz

34.8954

Shadow Nu

2.37025

V Adj Equ

245.233

V Adj Mag

296.423

Mol2 Path

/TCM_database/9.化痰止咳平喘药(34-34)/3.止咳平喘药(11-11)/百部/对叶百部Stemona tuberosa Lour/Structure/croomine.mol2

Chi V 3 Ch

Dipole Mag

3.64393

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

11.613

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

15.7306

Kappa 2 Am

5.64017

Kappa 3 Am

2.4801

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

Es Sum Dss C

-0.084

Es Sum S Ch3

3.942

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

2.522

Jurs Dpsa 1

-379.923

Jurs Dpsa 3

49.4526

Jurs Fnsa 1

0.88384

Jurs Fnsa 2

-1.54629

Jurs Fnsa 3

-0.08902

Jurs Fpsa 1

0.11615

Jurs Fpsa 2

0.10138

Jurs Fpsa 3

0.01091

Jurs Pnsa 1

437.406

Jurs Pnsa 2

-765.24

Jurs Pnsa 3

-44.0527

Jurs Ppsa 1

57.4832

Jurs Ppsa 3

5.39992

Jurs Wnsa 1

216.467

Jurs Wnsa 2

-378.709

Jurs Wnsa 3

-21.8012

Jurs Wpsa 1

28.4478

Jurs Wpsa 3

2.67236

Num Pi Bonds

Admet Psa 2 D

55.814

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

8.035

Es Sum Ss Nh2

Es Sum Sss Ch

0.658

Es Sum Sss Nh

Es Sum Ssss C

-0.296

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

2.784

Admet Ext Ppb

-3.90404

Drug Likeness

0.694

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

2.70545

Shadow Xyfrac

0.65111

Shadow Xzfrac

0.62333

Shadow Yzfrac

0.67113

Strain Energy

16.72

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

321.194

Molecular Sasa

504.359

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

14.8869

Shadow Ylength

8.27847

Shadow Zlength

6.28073

Admet Bbb Level

Isomeric Smiles

C[C@H]1C[C@H](OC1=O)[C@@H]2CC[C@@H]3N2CCCC[C@]34C[C@H](C(=O)O4)C

Molecular Savol

432.525

Molecule Weight

321.46

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-3.09043

Admet Solubility

-4.675

Canonical Smiles

CC1CC(OC1=O)C2CCC3N2CCCCC34CC(C(=O)O4)C

Herb Alias Names

71239-66-2(3S,3'R,9S,9aS)-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-oneDTXSID40221414Spiro(furan-2(5H),9'-(9H)pyrrolo(1,2-a)azepin)-5-one, decahydro-4-methyl-3'-(tetrahydro-4-methyl-5-oxo-2-furanyl)-, (3'S-(3'alpha(2R*,4R*),9'alpha(S*),9'aalpha))-(3S,3'R,9S,9aS)-3'-methyl-3-((2S,4S)-4-methyl-5-oxooxolan-2-yl)spiro(1,2,3,5,6,7,8,9a-octahydropyrrolo(1,2-a)azepine-9,5'-oxolane)-2'-oneSCHEMBL12920091CHEBI:69382DTXCID40143905Q27137721

Minimized Energy

58.8

Molecular Weight

321.190

Molecular Volume

274.05

Molecular Weight

321.41

Molecule Formula

C18H27NO4

Num Macro Chains

Molecular Formula

C18H27NO4

Molecular Formula

C18H27NO4

Molecular Formula

C18H27NO4

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

77.5163

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-2.442

Admet Ext Hepatotoxic

-5.66432

Admet Unknown Alog P98

Molecular Surface Area

317.76

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

55.84

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.153

Admet Ext Ppb Applicability#Md

11.6197

Fda Maximum Daily Dose (Fdamdd)

0.778

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

10.8939

Admet Ext Ppb Applicability#Mdpvalue

0.202479

Molecular Fractional Polar Surface Area

0.175

Admet Ext Hepatotoxic Applicability#Md

9.41044

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.026907

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.266573

Quantitative Estimate Of Drug Likeness（Qed）

0.694