IngredientID 9076

9,17-octadecadienal

C18H32O

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Herb: 6Ingredient: 1Links: 6

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 9076
Core Entity Id: 13255
Source Entity Count: 1
Preferred Name: 9,17-octadecadienal
Name En
Pubchem Id: 6431297
Smiles Canonical: C=CCCCCCC/C=C/CCCCCCCC=O
Molecular Formula: C18H32O
Molecular Weight: 264.4530
Inchikey: RXORHYFDDNAOQS-MDZDMXLPSA-N
Inchi: InChI=1S/C18H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2,9-10,18H,1,3-8,11-17H2/b10-9+
Isomeric Smiles: C=CCCCCCC/C=C/CCCCCCCC=O
Cas Id
Ob Score
Mol Logp: 5.9988
Num H Donors: 0
Num H Acceptors: 1
Num Rotatable Bonds: 15
Drug Likeness: 0.2010
Polar Surface Area: 17.0700
Molecular Volume: 250.0400
Alogp: 6.4920

Names

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

Name

9,17-octadecadienal

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

9,17-octadecadienal

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

9,17-octadecadienal

Role

preferred

Source

TCMBank

Preferred

Yes

Name

9,17-octadecadienal

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

香橼

Role

TCM_name

Source

TCMBank

Preferred

Name

Citrus medica L

Role

TCM_name2

Source

TCMBank

Preferred

Name

XIANG YUAN

Role

TCM_name_en

Source

TCMBank

Preferred

Name

SCHEMBL15466299

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL15466299

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL3966141

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL3966141

Role

alias

Source

HERB_v2

Preferred

Name

5.理气药(22-22)

Role

level1_name

Source

TCMBank

Preferred

Name

qi-regulating medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

9, 17-Octadecadienal

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

香橼Citrus medica LXIANG YUANSCHEMBL15466299SCHEMBL39661415.理气药(22-22)qi-regulating medicinal9, 17-Octadecadienal

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN014010

Npass

NPC114069

Tcmid

289324105341054

Tcm Id

7291

Pub Chem

6431297

Tcmbank

TCMBANKIN005635TCMBANKIN019638

Etcm Ingredient

9,17-octadecadienal

Itcmdb Generated

ITX-INGREDIENT-5F976B2B63E1ITX-INGREDIENT-9AB9E2A059B5

Attributes

Merged source attributes and domain-specific metadata.

2.00954

3.02878

3.04786

Bic

0.45751

Cic

2.23838

Phi

16.3828

Sic

0.47306

Log D

6.492

Sc 0

Sc 1

Sc 2

Alog P

6.492

Chi 0

14.0208

Chi 1

9.41421

Chi 2

6.30329

In Ch I

InChI=1S/C18H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2,9-10,18H,1,3-8,11-17H2/b10-9+

Mol Wt

264.4529999999999

Pmi X

7.2658

Energy

-0.45

Sc 3 C

Sc 3 P

Smiles

C([H])(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])\C([H])=C([H])\C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])=C([H])[H]

Zagreb

37 Flag

Chi 3 C

Chi 3 P

4.2071

Chi V 0

12.6171

Chi V 1

8.11027

Chi V 2

5.26342

C Count

Kappa 1

Kappa 2

Kappa 3

Mol Log P

5.998800000000005

N Count

O Count

P Count

Sc 3 Ch

S Count

Alog P Mr

86.52

Chi 3 Ch

Dipole X

-8.73009

Dipole Y

-4.56017

Dipole Z

-0.00049

Iac Mean

1.06343

In Ch Ikey

RXORHYFDDNAOQS-MDZDMXLPSA-N

Is Chiral

Tcm Name

香橼

Admet Bbb

1.579

Chi V 3 C

Chi V 3 P

3.38847

Es Sum D O

10.125

Es Sum T N

E Adj Equ

156.964

E Adj Mag

172.974

Hba Count

Hbd Count

Iac Total

54.235

Jurs Rasa

0.90902

Jurs Rncg

0.24425

Jurs Rncs

12.876

Jurs Rpcg

0.97547

Jurs Rpcs

33.2199

Jurs Rpsa

0.09097

Jurs Sasa

579.485

Jurs Tasa

526.769

Jurs Tpsa

52.7159

Num Atoms

Num Bonds

Num Rings

Shadow Xy

89.7712

Shadow Xz

74.1415

Shadow Yz

11.186

Shadow Nu

7.4974

Tcm Name2

Citrus medica L

V Adj Equ

168.99

V Adj Mag

186.117

Mol2 Path

/TCM_database/5.理气药(22-22)/香橼/Citrus medica L/Structures/9,17-octadecadienal.mol2

Chi V 3 Ch

Dipole Mag

9.84934

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

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

18.15

Kappa 2 Am

17.15

Kappa 3 Am

17.15

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

3.737

Es Sum Dds N

Es Sum Ds Ch

7.73

Es Sum Dss C

Es Sum S Ch3

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-450.51

Jurs Dpsa 3

48.7968

Jurs Fnsa 1

0.88871

Jurs Fnsa 2

-1.10381

Jurs Fnsa 3

-0.07703

Jurs Fpsa 1

0.11128

Jurs Fpsa 2

0.01363

Jurs Fpsa 3

0.00718

Jurs Pnsa 1

514.997

Jurs Pnsa 2

-639.636

Jurs Pnsa 3

-44.6356

Jurs Ppsa 1

64.4875

Jurs Ppsa 3

4.16115

Jurs Wnsa 1

298.433

Jurs Wnsa 2

-370.659

Jurs Wnsa 3

-25.8656

Jurs Wpsa 1

37.3695

Jurs Wpsa 3

2.41132

Num Pi Bonds

Tcm Name En

XIANG YUAN

Level1 Name

5.理气药(22-22)

Admet Psa 2 D

17.3

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

15.906

Es Sum Ss Nh2

Es Sum Sss Ch

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

6.492

Admet Ext Ppb

-0.05565

Drug Likeness

0.201

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

4.17252

Shadow Xyfrac

0.786

Shadow Xzfrac

0.85503

Shadow Yzfrac

0.73429

Strain Energy

1.1

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

264.245

Molecular Sasa

578.743

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

25.4973

Shadow Ylength

4.47937

Shadow Zlength

3.40081

Level1 Name En

qi-regulating medicinal

Admet Bbb Level

Isomeric Smiles

C=CCCCCCC/C=C/CCCCCCCC=O

Molecular Savol

495.62

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

0.607087

Admet Solubility

-5.161

Canonical Smiles

C=CCCCCCCC=CCCCCCCCC=O

Herb Alias Names

SCHEMBL3966141SCHEMBL15466299

Minimized Energy

-1.55

Molecular Weight

264.250

Molecular Volume

250.04

Molecular Weight

264.446

Num Macro Chains

Molecular Formula

C18H32O

Molecular Formula

C18H32O

Molecular Formula

C18H32O

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

43.4905

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-7.718

Admet Ext Hepatotoxic

-13.1939

Admet Unknown Alog P98

Molecular Surface Area

333.87

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

17.07

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.075

Admet Ext Ppb Applicability#Md

10.8373

Fda Maximum Daily Dose (Fdamdd)

0.215

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

16.1435

Admet Ext Ppb Applicability#Mdpvalue

0.571693

Molecular Fractional Polar Surface Area

0.051

Admet Ext Hepatotoxic Applicability#Md

9.00258

Admet Ext Cyp2 D6 Applicability#Mdpvalue

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.455696

Quantitative Estimate Of Drug Likeness（Qed）

0.201