IngredientID 19146

Fenchone

C10H16O

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: 12Ingredient: 1Target: 3Links: 15

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 19146
Core Entity Id: 24460
Source Entity Count: 1
Preferred Name: Fenchone
Name En
Pubchem Id: 14525
Smiles Canonical: CC1(C2CCC(C2)(C1=O)C)C
Molecular Formula: C10H16O
Molecular Weight: 152.2370
Inchikey: LHXDLQBQYFFVNW-OIBJUYFYSA-N
Inchi: InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3
Isomeric Smiles: CC1(C2CCC(C2)(C1=O)C)C
Cas Id: 7787-20-4
Ob Score: 72.6390
Mol Logp: 2.4017
Num H Donors: 0
Num H Acceptors: 1
Num Rotatable Bonds: 0
Drug Likeness: 0.5210
Polar Surface Area: 0.0000
Molecular Volume: 144.0500
Alogp: 2.4970

Names

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

Name

Fenchone

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

L-Alpha-Fenchone

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Fenchone

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Fenchone

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Fenchone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Fenchone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Fenchone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

L-Alpha-Fenchone

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

L-alpha-fenchone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

L-alpha-fenchone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

l-alpha-Fenchone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

北美崖柏;侧柏叶;辐射松;黄花蒿;茴香;柳叶木兰;水杉;夏枯草;香藜;香脂冷杉;旋叶香青;樟木

Role

TCM_name

Source

TCMBank

Preferred

Name

BEI MEI YA BAI; CE BAI YE; FU SHE SONG; HUANG HUA HAO; HUI XIANG; LIU YE MU LAN; SHUI SHAN;XIA KU CAO; XIANG LI; XIANG ZHI LENG SHAN; XUAN YE XIANG QING; ZHANG MU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Eastern Arborvitae; Chinese Arborvitae Leaf; Montery Pine; Sweet Wormwood; Fennel Fruit; Willowleaf Magnolia*; Dawn Redwood; Common Selfheal;Feathered Geranium; Balsam Fir; Coiledleaf Pearleverlasting; Camphortree

Role

TCM_name_en

Source

TCMBank

Preferred

Name

( -)-Fenchone

Role

alias

Source

HERB_v2

Preferred

Name

( -)-Fenchone

Role

alias

Source

itcmdb_public

Preferred

Name

(-)-1,3,3-Trimethyl-2-norbornanone

Role

alias

Source

itcmdb_public

Preferred

Name

(-)-1,3,3-Trimethyl-2-norbornanone

Role

alias

Source

HERB_v2

Preferred

Name

(1R)-(-)-Fenchone

Role

alias

Source

itcmdb_public

Preferred

Name

(1R)-(-)-Fenchone

Role

alias

Source

HERB_v2

Preferred

Name

(1R)-1,3,3-Trimethylbicyclo[2.2.1]heptan-2-one

Role

alias

Source

TCMBank

Preferred

Name

(1R)-1,3,3-Trimethylbicyclo[2.2.1]heptan-2-one

Role

alias

Source

SymMap_v2

Preferred

Name

(1R)-1,3,3-Trimethylbicyclo[2.2.1]heptane-2-one

Role

alias

Source

SymMap_v2

Preferred

Name

(1R)-1,3,3-Trimethylbicyclo[2.2.1]heptane-2-one

Role

alias

Source

TCMBank

Preferred

Name

(1R,4S)-(-)-Fenchone

Role

alias

Source

HERB_v2

Preferred

Name

(1R,4S)-(-)-Fenchone

Role

alias

Source

itcmdb_public

Preferred

Name

(1R,4S)-1,3,3-trimethyl-2-norbornanone

Role

alias

Source

TCMBank

Preferred

Name

(1R,4S)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one

Role

alias

Source

TCMBank

Preferred

Name

(1R,4S)-1,3,3-trimethylnorbornan-2-one

Role

alias

Source

TCMBank

Preferred

Name

(1R,4S)-fenchan-2-one

Role

alias

Source

itcmdb_public

Preferred

Name

(1R,4S)-fenchan-2-one

Role

alias

Source

TCMBank

Preferred

Name

(1R,4S)-fenchan-2-one

Role

alias

Source

HERB_v2

Preferred

Name

(1R,4S)-fenchone

Role

alias

Source

TCMBank

Preferred

Name

(4R)-2,2,4-trimethylbicyclo[2.2.1]heptan-3-one

Role

alias

Source

SymMap_v2

Preferred

Name

(4R)-2,2,4-trimethylbicyclo[2.2.1]heptan-3-one

Role

alias

Source

TCMBank

Preferred

Name

1,3,3-Trimethylbicyclo[2.2.1]heptan-2-one

Role

alias

Source

HERB_v2

Preferred

Name

1,3,3-Trimethylbicyclo[2.2.1]heptan-2-one

Role

alias

Source

itcmdb_public

Preferred

Name

1,3,3-Trimethylnorbornan-2-one

Role

alias

Source

TCMBank

Preferred

Name

11000-29-6

Role

alias

Source

TCMBank

Preferred

Name

1195-79-5

Role

alias

Source

HERB_v2

Preferred

Name

1195-79-5

Role

alias

Source

itcmdb_public

Preferred

Name

214-804-6

Role

alias

Source

HERB_v2

Preferred

Name

214-804-6

Role

alias

Source

itcmdb_public

Preferred

Name

232-107-5

Role

alias

Source

itcmdb_public

Preferred

Name

232-107-5

Role

alias

Source

HERB_v2

Preferred

Name

7787-20-4

Role

alias

Source

itcmdb_public

Preferred

Name

7787-20-4

Role

alias

Source

HERB_v2

Preferred

Name

7787-20-4

Role

alias

Source

TCMBank

Preferred

Name

AC1MDS7B

Role

alias

Source

SymMap_v2

Preferred

Name

AC1MDS7B

Role

alias

Source

TCMBank

Preferred

Name

Bicyclo(2.2.1)heptan-2-one, 1,3,3-trimethyl-, (1R,4S)-

Role

alias

Source

TCMBank

Preferred

Name

Bicyclo(2.2.1)heptan-2-one, 1,3,3-trimethyl-, (1theta)-

Role

alias

Source

TCMBank

Preferred

Name

CAS-1195-79-5

Role

alias

Source

HERB_v2

Preferred

Name

CAS-1195-79-5

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:36612

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL2269327

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL2269327

Role

alias

Source

SymMap_v2

Preferred

Name

EINECS 214-804-6

Role

alias

Source

itcmdb_public

Preferred

Name

EINECS 214-804-6

Role

alias

Source

HERB_v2

Preferred

Name

EINECS 232-107-5

Role

alias

Source

itcmdb_public

Preferred

Name

EINECS 232-107-5

Role

alias

Source

HERB_v2

Preferred

Name

EINECS 232-107-5

Role

alias

Source

TCMBank

Preferred

Name

InChI=1/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H

Role

alias

Source

TCMBank

Preferred

Name

L-alpha-Fenchone

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL7997210

Role

alias

Source

SymMap_v2

Preferred

Name

SCHEMBL7997210

Role

alias

Source

TCMBank

Preferred

Name

ZINC00967570

Role

alias

Source

TCMBank

Preferred

Name

alpha-Fenchone

Role

alias

Source

itcmdb_public

Preferred

Name

alpha-Fenchone

Role

alias

Source

HERB_v2

Preferred

Name

dl-fenchone

Role

alias

Source

HERB_v2

Preferred

Name

dl-fenchone

Role

alias

Source

itcmdb_public

Preferred

Name

fenchone, (+-)-isomer

Role

alias

Source

HERB_v2

Preferred

Name

fenchone, (+-)-isomer

Role

alias

Source

itcmdb_public

Preferred

Name

fenchone, (1R)-isomer

Role

alias

Source

HERB_v2

Preferred

Name

fenchone, (1R)-isomer

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

L-Alpha-Fenchone北美崖柏;侧柏叶;辐射松;黄花蒿;茴香;柳叶木兰;水杉;夏枯草;香藜;香脂冷杉;旋叶香青;樟木BEI MEI YA BAI; CE BAI YE; FU SHE SONG; HUANG HUA HAO; HUI XIANG; LIU YE MU LAN; SHUI SHAN;XIA KU CAO; XIANG LI; XIANG ZHI LENG SHAN; XUAN YE XIANG QING; ZHANG MUEastern Arborvitae; Chinese Arborvitae Leaf; Montery Pine; Sweet Wormwood; Fennel Fruit; Willowleaf Magnolia*; Dawn Redwood; Common Selfheal;Feathered Geranium; Balsam Fir; Coiledleaf Pearleverlasting; Camphortree( -)-Fenchone(-)-1,3,3-Trimethyl-2-norbornanone(1R)-(-)-Fenchone(1R)-1,3,3-Trimethylbicyclo[2.2.1]heptan-2-one(1R)-1,3,3-Trimethylbicyclo[2.2.1]heptane-2-one(1R,4S)-(-)-Fenchone(1R,4S)-1,3,3-trimethyl-2-norbornanone(1R,4S)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one(1R,4S)-1,3,3-trimethylnorbornan-2-one(1R,4S)-fenchan-2-one(1R,4S)-fenchone(4R)-2,2,4-trimethylbicyclo[2.2.1]heptan-3-one1,3,3-Trimethylbicyclo[2.2.1]heptan-2-one1,3,3-Trimethylnorbornan-2-one11000-29-61195-79-5214-804-6232-107-57787-20-4AC1MDS7BBicyclo(2.2.1)heptan-2-one, 1,3,3-trimethyl-, (1R,4S)-Bicyclo(2.2.1)heptan-2-one, 1,3,3-trimethyl-, (1theta)-CAS-1195-79-5CHEBI:36612CHEMBL2269327EINECS 214-804-6EINECS 232-107-5InChI=1/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3HSCHEMBL7997210ZINC00967570alpha-Fenchonedl-fenchonefenchone, (+-)-isomerfenchone, (1R)-isomer

Cross References

Trusted external identifiers retained for this final record.

Cas

7787-20-4

Herb

HBIN026428HBIN032577

Npass

NPC157298NPC258672

Tcmid

429607750

Tcmsp

MOL002841

Sym Map

SMIT01419SMIT05014

Tcm Id

22511225124378

Pub Chem

1452582229

Tcmbank

TCMBANKIN001738TCMBANKIN038922TCMBANKIN054722

Etcm Ingredient

Fenchone

Itcmdb Generated

ITX-INGREDIENT-75B5A2935CEBITX-INGREDIENT-7D6DD4647A44

Attributes

Merged source attributes and domain-specific metadata.

3.02716

2.391542.41642

2.416422.42454

Bic

0.81805

Cic

0.43226

Phi

1.133091.1624

Sic

0.87504

Log D

2.4973.132

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

2.4973.132

Chi 0

8.27602

Chi 1

4.96697

Chi 2

5.6368

In Ch I

InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7-,10+/m0/s1

Mol Wt

152.237

Pmi X

43.377645.169

Cas Id

7787-20-4

Energy

30.6531.76

Sc 3 C

Sc 3 P

Smiles

CC1(C2CCC(C2)(C1=O)C)C[C@]12([H])C([H])([H])[C@](C([H])([H])[H])(C([H])([H])C1([H])[H])C(=C([H])[H])C2(C([H])([H])[H])C([H])([H])[H]

Zagreb

37 Flag

Chi 3 C

2.00194

Chi 3 P

4.99023

Chi V 0

7.606917.90577

Chi V 1

4.51644.66583

Chi V 2

5.051195.20062

C Count

Kappa 1

7.63888

Kappa 2

1.83673

Kappa 3

0.76099

Mol Log P

2.401700000000001

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

44.54348.124

Chi 3 Ch

Dipole X

-0.204950

Dipole Y

-0.11850

Dipole Z

-0.000010.23286

Iac Mean

0.957551.15417

In Ch Ikey

LHXDLQBQYFFVNW-OIBJUYFYSA-NLHXDLQBQYFFVNW-UHFFFAOYSA-N

Is Chiral

Ob Score

72.63972.6390239672.639024

Suppress

Tcm Name

北美崖柏;侧柏叶;辐射松;黄花蒿;茴香;柳叶木兰;水杉;夏枯草;香藜;香脂冷杉;旋叶香青;樟木

Admet Bbb

0.3440.814

Chi V 3 C

1.751271.78862

Chi V 3 P

3.895514.26845

Es Sum D O

011.81

Es Sum T N

E Adj Equ

125.404

E Adj Mag

226.477

Hba Count

Hbd Count

Iac Total

27.769131.1627

Jurs Rasa

0.876331

Jurs Rncg

0.190410.48851

Jurs Rncs

18.21538.87624

Jurs Rpcg

00.72822

Jurs Rpcs

00.35176

Jurs Rpsa

00.12366

Jurs Sasa

301.517305.772

Jurs Tasa

264.23305.772

Jurs Tpsa

037.2869

Num Atoms

Num Bonds

Num Rings

Shadow Xy

36.044937.1708

Shadow Xz

33.816734.2371

Shadow Yz

28.2729.3787

Shadow Nu

1.337741.35136

Tcm Name2

BEI MEI YA BAI; CE BAI YE; FU SHE SONG; HUANG HUA HAO; HUI XIANG; LIU YE MU LAN; SHUI SHAN;XIA KU CAO; XIANG LI; XIANG ZHI LENG SHAN; XUAN YE XIANG QING; ZHANG MU

V Adj Equ

86.9518

V Adj Mag

110.039

Mol2 Path

/TCM_database/2003_3d_all/3057.mol2/TCM_database/4.利水渗湿药(27-27)/1.利水消肿药(11-11)/荠菜/structure/fenchone.mol2

Reference

6, 658, 660

Chi V 3 Ch

Dipole Mag

00.33207

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

7.326147.3924

Kappa 2 Am

1.701311.72967

Kappa 3 Am

0.692080.70642

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

04.261

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

0.5151.515

Es Sum S Ch3

6.3737.123

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-300.55-305.772

Jurs Dpsa 3

17.664323.7306

Jurs Fnsa 1

0.998391

Jurs Fnsa 2

-0.51821-0.60994

Jurs Fnsa 3

-0.05777-0.07848

Jurs Fpsa 1

00.0016

Jurs Fpsa 2

00.00031

Jurs Fpsa 3

00.00023

Jurs Pnsa 1

301.033305.772

Jurs Pnsa 2

-158.451-183.907

Jurs Pnsa 3

-17.6643-23.661

Jurs Ppsa 1

00.48305

Jurs Ppsa 3

00.06961

Jurs Wnsa 1

90.766693.4966

Jurs Wnsa 2

-48.45-55.4509

Jurs Wnsa 3

-5.40125-7.13418

Jurs Wpsa 1

00.14564

Jurs Wpsa 3

00.02099

Num Pi Bonds

Tcm Name En

Admet Psa 2 D

017.3

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

3.5634.223

Es Sum Ss Nh2

Es Sum Sss Ch

0.680.93

Es Sum Sss Nh

Es Sum Ssss C

0.0560.945

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

2.4973.132

Admet Ext Ppb

-0.627394-1.0678

Drug Likeness

0.521

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

1618

Num Ring Bonds

Organic Count

Rad Of Gyration

1.319671.35347

Shadow Xyfrac

0.664520.67985

Shadow Xzfrac

0.762150.76569

Shadow Yzfrac

0.709770.7133

Strain Energy

1.882.94

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

150.141152.12

Molecular Sasa

305.688314.91

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

7.704257.77333

Shadow Ylength

6.881737.19581

Shadow Zlength

5.75225.75911

Admet Bbb Level

Isomeric Smiles

CC1(C2CCC(C2)(C1=O)C)CC[C@@]12CC[C@@H](C1)C(C2=O)(C)C

Molecular Savol

261.61267.863

Molecule Weight

152.235152.26

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-2.28955-3.56246

Admet Solubility

-3.508-4.063

Canonical Smiles

CC1(C2CCC(C2)(C1=O)C)C

Herb Alias Names

(.+/-.)-Fenchone1,3,3-Trimethylbicyclo[2.2.1]heptan-2-one1195-79-5214-804-6CAS-1195-79-5dl-fenchoneEINECS 214-804-6fenchone, (+-)-isomeralpha-Fenchone

Minimized Energy

28.7728.82

Molecular Weight

150.140

Molecular Volume

144.05150.57

Molecular Weight

150.261152.23

Molecule Formula

C10H16O

Num Macro Chains

Molecular Formula

C11H18

Molecular Formula

C10H16OC11H18

Molecular Formula

C10H16O

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

043.4905

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-2.412-3.155

Admet Ext Hepatotoxic

-3.55048-3.65036

Admet Unknown Alog P98

Molecular Surface Area

182.12189.82

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

017.07

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

00.142

Admet Ext Ppb Applicability#Md

7.267938.11056

Fda Maximum Daily Dose (Fdamdd)

0.887

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

10.011912.1555

Admet Ext Ppb Applicability#Mdpvalue

0.9999741

Molecular Fractional Polar Surface Area

00.093

Admet Ext Hepatotoxic Applicability#Md

7.667939.72668

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.0021010.114924

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.1559540.951894

Quantitative Estimate Of Drug Likeness（Qed）

0.464