IngredientID 7960

Fitone

C18H36O

Relationship Network

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

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Herb: 12Ingredient: 1Target: 2Links: 14

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 7960
Core Entity Id: 12022
Source Entity Count: 1
Preferred Name: Fitone
Name En
Pubchem Id: 10408
Smiles Canonical: CC(=O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
Molecular Formula: C18H36O
Molecular Weight: 268.4850
Inchikey: WHWDWIHXSPCOKZ-IAGOWNOFSA-N
Inchi: InChI=1S/C18H36O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h15-17H,6-14H2,1-5H3
Isomeric Smiles: CC(C)CCCC(C)CCCC(C)CCCC(=O)C
Cas Id
Ob Score: 23.3020
Mol Logp: 6.0145
Num H Donors: 0
Num H Acceptors: 1
Num Rotatable Bonds: 12
Drug Likeness: 0.4230
Polar Surface Area: 17.0000
Molecular Volume: 232.0000
Alogp: 5.5860

Names

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

Name

6, 10, 14- Trimethyl- 2- Pentadecanone

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Hexahydro-Farnesyl Acetone

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(6R,10R)-6,10,14-Trimethylpentadecan-2-One

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(6r,10r)-6,10,14-trimethylpentadecan-2-one

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(6r,10r)-6,10,14-trimethylpentadecan-2-one

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

6, 10, 14- Trimethyl- 2- Pentadecanone

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

6,10,14-trimethyl-2-pentadecanone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

6,10,14-trimethyl-2-pentadecanone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

6,10,14-trimethyl-2-pentadecanone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Fitone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Fitone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Fitone

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Hexahydro-Farnesyl Acetone

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Hexahydrofarnesyl acetone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Hexahydrofarnesyl acetone

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Hexahydrofarnesyl acetone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Zinc02169908

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Zinc02169908

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Zinc02169908

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

hexahydrofarnesyl acetone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

当归;茵陈

Role

TCM_name

Source

TCMBank

Preferred

Name

灯芯草

Role

TCM_name

Source

TCMBank

Preferred

Name

鱼腥草

Role

TCM_name

Source

TCMBank

Preferred

Name

Artemisia scoparia

Role

TCM_name2

Source

TCMBank

Preferred

Name

DENG XIN CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Angelica sinensis;Virgate wormwood herb

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Common Rush

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Houttuynia cordata

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(+)-Phytone

Role

alias

Source

HERB_v2

Preferred

Name

(+)-Phytone

Role

alias

Source

itcmdb_public

Preferred

Name

(6R,10R)-6,10,14-trimethylpentadecan-2-one

Role

alias

Source

TCMBank

Preferred

Name

(6S,10S)-6,10,14-trimethylpentadecan-2-one

Role

alias

Source

TCMBank

Preferred

Name

(6S,10S)-6,10,14-trimethylpentadecan-2-one

Role

alias

Source

itcmdb_public

Preferred

Name

(6S,10S)-6,10,14-trimethylpentadecan-2-one

Role

alias

Source

HERB_v2

Preferred

Name

(R,R)-Phytone

Role

alias

Source

TCMBank

Preferred

Name

13955-74-3

Role

alias

Source

TCMBank

Preferred

Name

16825-16-4

Role

alias

Source

HERB_v2

Preferred

Name

16825-16-4

Role

alias

Source

itcmdb_public

Preferred

Name

2-Pentadecanone, 6,10,14-trimethy-

Role

alias

Source

TCMBank

Preferred

Name

2-Pentadecanone, 6,10,14-trimethyl-

Role

alias

Source

itcmdb_public

Preferred

Name

2-Pentadecanone, 6,10,14-trimethyl-

Role

alias

Source

HERB_v2

Preferred

Name

2-pentadecanone,6,10,14-trimethyl-

Role

alias

Source

TCMBank

Preferred

Name

36116P

Role

alias

Source

TCMBank

Preferred

Name

502-69-2

Role

alias

Source

HERB_v2

Preferred

Name

502-69-2

Role

alias

Source

itcmdb_public

Preferred

Name

502-69-2

Role

alias

Source

TCMBank

Preferred

Name

6,10,14-TRIMETHYL-2-PENTADECANONE

Role

alias

Source

HERB_v2

Preferred

Name

6,10,14-TRIMETHYL-2-PENTADECANONE

Role

alias

Source

itcmdb_public

Preferred

Name

6,10,14-Trimethylpentadeca-2-one

Role

alias

Source

TCMBank

Preferred

Name

6,10,14-Trimethylpentadecan-2-one

Role

alias

Source

HERB_v2

Preferred

Name

6,10,14-Trimethylpentadecan-2-one

Role

alias

Source

itcmdb_public

Preferred

Name

6,10,14-trimethyl-2-Pentadeeanone

Role

alias

Source

TCMBank

Preferred

Name

6,10,14-trimethyl-2-pentadecanon

Role

alias

Source

TCMBank

Preferred

Name

6,10,14-trimethyl-2-pentadecanone

Role

alias

Source

TCMBank

Preferred

Name

6,10,14-trimethyl-pentadecan-2-one

Role

alias

Source

TCMBank

Preferred

Name

6,10,14-trimethyl-pentadecane-2-one

Role

alias

Source

TCMBank

Preferred

Name

AC1L1V4Z

Role

alias

Source

TCMBank

Preferred

Name

AC1Q5H6P

Role

alias

Source

TCMBank

Preferred

Name

AKOS001727037

Role

alias

Source

TCMBank

Preferred

Name

AKOS016347358

Role

alias

Source

TCMBank

Preferred

Name

AN-21434

Role

alias

Source

TCMBank

Preferred

Name

C-25231

Role

alias

Source

TCMBank

Preferred

Name

CC-29299

Role

alias

Source

TCMBank

Preferred

Name

CTK4J2356

Role

alias

Source

TCMBank

Preferred

Name

Cynanchum stauntonii

Role

alias

Source

TCMBank

Preferred

Name

EINECS 207-950-7

Role

alias

Source

TCMBank

Preferred

Name

FT-0632240

Role

alias

Source

TCMBank

Preferred

Name

Fitone

Role

alias

Source

TCMBank

Preferred

Name

Fitone

Role

alias

Source

itcmdb_public

Preferred

Name

Fitone

Role

alias

Source

HERB_v2

Preferred

Name

Hexahydrofarnesyl acetone

Role

alias

Source

itcmdb_public

Preferred

Name

Hexahydrofarnesylacetone

Role

alias

Source

HERB_v2

Preferred

Name

Hexahydrofarnezylacetone

Role

alias

Source

TCMBank

Preferred

Name

KB-85744

Role

alias

Source

TCMBank

Preferred

Name

MCULE-5164481361

Role

alias

Source

TCMBank

Preferred

Name

MFCD00065420

Role

alias

Source

TCMBank

Preferred

Name

MFCD00065420

Role

alias

Source

HERB_v2

Preferred

Name

MFCD00065420

Role

alias

Source

itcmdb_public

Preferred

Name

MolPort-001-758-493

Role

alias

Source

TCMBank

Preferred

Name

OR13502

Role

alias

Source

TCMBank

Preferred

Name

Perhydrofarnesyl acetone

Role

alias

Source

HERB_v2

Preferred

Name

Perhydrofarnesyl acetone

Role

alias

Source

itcmdb_public

Preferred

Name

Phytol ketone

Role

alias

Source

TCMBank

Preferred

Name

SBB012620

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL14249112

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL14249112

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL716506

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL8908184

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL8908184

Role

alias

Source

itcmdb_public

Preferred

Name

SR-01000526355

Role

alias

Source

TCMBank

Preferred

Name

SR-01000526355-1

Role

alias

Source

TCMBank

Preferred

Name

ST049442

Role

alias

Source

TCMBank

Preferred

Name

STK761211

Role

alias

Source

TCMBank

Preferred

Name

W-109084

Role

alias

Source

TCMBank

Preferred

Name

WHWDWIHXSPCOKZ-IRXDYDNUSA-N

Role

alias

Source

itcmdb_public

Preferred

Name

WHWDWIHXSPCOKZ-IRXDYDNUSA-N

Role

alias

Source

HERB_v2

Preferred

Name

WHWDWIHXSPCOKZ-UHFFFAOYSA-N

Role

alias

Source

TCMBank

Preferred

Name

ZERO/001268

Role

alias

Source

TCMBank

Preferred

Name

ZINC02169908

Role

alias

Source

TCMBank

Preferred

Name

ZX-AT021772

Role

alias

Source

TCMBank

Preferred

Name

hexahydro-farnesylacetone

Role

alias

Source

TCMBank

Preferred

Name

perhydrofarnesyl acetone

Role

alias

Source

TCMBank

Preferred

Name

phytone

Role

alias

Source

TCMBank

Preferred

Name

白前

Role

alias

Source

TCMBank

Preferred

Name

13.补虚药(60-62);4.利水渗湿药(27-27)

Role

level1_name

Source

TCMBank

Preferred

Name

2.清热药(64-64);9.化痰止咳平喘药(34-34)

Role

level1_name

Source

TCMBank

Preferred

Name

heat-clearing medicinal;cough-suppressing and panting-calming medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

tonifying and replenishing medicinal;dampness-resolving medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

3.清热解毒药(30-30);1.温化寒痰药(8-8)

Role

level2_name

Source

TCMBank

Preferred

Name

3.补血药 (6-7);3.利水退黄药(5-5)

Role

level2_name

Source

TCMBank

Preferred

Name

blood-tonifying medicinal;water-draining and anti-icteric medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

heat-clearing and detoxicating medicinal;cold-phlegm resolving and warming medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

6, 10, 14- Trimethyl- 2- PentadecanoneHexahydro-Farnesyl Acetone(6R,10R)-6,10,14-Trimethylpentadecan-2-One6,10,14-trimethyl-2-pentadecanoneHexahydrofarnesyl acetoneZinc02169908当归;茵陈灯芯草鱼腥草Artemisia scopariaDENG XIN CAOAngelica sinensis;Virgate wormwood herbCommon RushHouttuynia cordata(+)-Phytone(6S,10S)-6,10,14-trimethylpentadecan-2-one(R,R)-Phytone13955-74-316825-16-42-Pentadecanone, 6,10,14-trimethy-2-Pentadecanone, 6,10,14-trimethyl-2-pentadecanone,6,10,14-trimethyl-36116P502-69-26,10,14-Trimethylpentadeca-2-one6,10,14-Trimethylpentadecan-2-one6,10,14-trimethyl-2-Pentadeeanone6,10,14-trimethyl-2-pentadecanon6,10,14-trimethyl-pentadecan-2-one6,10,14-trimethyl-pentadecane-2-oneAC1L1V4ZAC1Q5H6PAKOS001727037AKOS016347358AN-21434C-25231CC-29299CTK4J2356Cynanchum stauntoniiEINECS 207-950-7FT-0632240HexahydrofarnesylacetoneHexahydrofarnezylacetoneKB-85744MCULE-5164481361MFCD00065420MolPort-001-758-493OR13502Perhydrofarnesyl acetonePhytol ketoneSBB012620SCHEMBL14249112SCHEMBL716506SCHEMBL8908184SR-01000526355SR-01000526355-1ST049442STK761211W-109084WHWDWIHXSPCOKZ-IRXDYDNUSA-NWHWDWIHXSPCOKZ-UHFFFAOYSA-NZERO/001268ZX-AT021772hexahydro-farnesylacetonephytone白前13.补虚药(60-62);4.利水渗湿药(27-27)2.清热药(64-64);9.化痰止咳平喘药(34-34)heat-clearing medicinal;cough-suppressing and panting-calming medicinaltonifying and replenishing medicinal;dampness-resolving medicinal3.清热解毒药(30-30);1.温化寒痰药(8-8)3.补血药 (6-7);3.利水退黄药(5-5)blood-tonifying medicinal;water-draining and anti-icteric medicinalheat-clearing and detoxicating medicinal;cold-phlegm resolving and warming medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

502-69-2

Herb

HBIN006293HBIN011984HBIN011987HBIN011988HBIN012763HBIN026516HBIN029305HBIN029306HBIN039217HBIN039806HBIN048958

Npass

NPC229676NPC233533NPC296266

Tcmid

237572377524145291583579036600396054044340444404454044640447425869499

Tcmsp

MOL000876MOL001487MOL001899

Sym Map

SMIT01880SMIT02457SMIT02621SMIT03384SMIT03893SMIT04247SMIT15748SMIT21810SMIT24421

Tcm Id

3735

Pub Chem

1040818107931810797

Tcmbank

TCMBANKIN040055TCMBANKIN050537TCMBANKIN055497TCMBANKIN059253

Etcm Ingredient

Hexahydrofarnesyl acetone

Itcmdb Generated

ITX-INGREDIENT-16517214E203ITX-INGREDIENT-9AFF9FEC0354ITX-INGREDIENT-A2DD7AC45A07ITX-INGREDIENT-B07B87D90C8EITX-INGREDIENT-BB7186175AAEITX-INGREDIENT-CB48A3545F6EITX-INGREDIENT-CDB590A92A2AITX-INGREDIENT-E15EB0B1D614ITX-INGREDIENT-E2B56792AEB1

Attributes

Merged source attributes and domain-specific metadata.

2.78085

3.84009

3.86618

Bic

0.62359

Cic

1.46706

Phi

10.15

Sic

0.65463

Log D

5.586

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

5.5866

Chi 0

14.6734

Chi 1

8.91359

Chi 2

7.79074

In Ch I

InChI=1S/C18H36O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h15-17H,6-14H2,1-5H3InChI=1S/C18H36O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h15-17H,6-14H2,1-5H3/t16-,17-/m0/s1InChI=1S/C18H36O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h15-17H,6-14H2,1-5H3/t16-,17-/m1/s1

Mol Wt

268.485

Pmi X

28.9274

Energy

-1.01

Sc 3 C

Sc 3 P

Smiles

C([H])([H])(C([H])([H])\C([H])=C(\C([H])([H])C([H])([H])\C([H])=C(\C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])/C([H])([H])[H])/C([H])([H])[H])C(C([H])([H])[H])=OC([H])([H])([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([ H])[H]CC(C)CCCC(C)CCCC(C)CCCC(=O)C

Zagreb

37 Flag

Chi 3 C

1.39384

Chi 3 P

4.35064

Chi V 0

13.3829

Chi V 1

7.35555

Chi V 2

5.70046

C Count

Kappa 1

Kappa 2

11.7959

Kappa 3

14.2222

Mol Log P

6.014500000000006

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1v1,v2v2

Alog P Mr

87.628

Chi 3 Ch

Dipole X

-7.27246

Dipole Y

-3.6827

Dipole Z

0.00019

Iac Mean

1.07868

In Ch Ikey

WHWDWIHXSPCOKZ-IAGOWNOFSA-NWHWDWIHXSPCOKZ-IRXDYDNUSA-NWHWDWIHXSPCOKZ-UHFFFAOYSA-N

Is Chiral

Ob Score

23.30223.3023649723.302365;6.6699266.669925766.67

Suppress

Tcm Name

当归;茵陈灯芯草鱼腥草

Admet Bbb

1.299

Chi V 3 C

0.84126

Chi V 3 P

3.11193

Es Sum D O

10.833

Es Sum T N

E Adj Equ

180.281

E Adj Mag

226.477

Hba Count

Hbd Count

Iac Total

52.8554

Jurs Rasa

0.92417

Jurs Rncg

0.26784

Jurs Rncs

11.0777

Jurs Rpcg

0.93346

Jurs Rpcs

7.21457

Jurs Rpsa

0.07582

Jurs Sasa

545.424

Jurs Tasa

504.065

Jurs Tpsa

41.3584

Num Atoms

Num Bonds

Num Rings

Shadow Xy

88.4524

Shadow Xz

60.3696

Shadow Yz

15.5676

Shadow Nu

6.11579

Tcm Name2

Artemisia scopariaDENG XIN CAO

V Adj Equ

168.99

V Adj Mag

186.117

Mol2 Path

/TCM_database/13.补虚药(60-62)/3.补血药 (6-7)/当归/structure/3D/hexahydrofarnesyl acetone.mol2/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/鱼腥草/structure/6,10,14-trimethyl-2-pentadecanone.mol2;/TCM_database/9.化痰止咳平喘药(34-34)/1.温化寒痰药(8-8)/白前/Cynanchum stauntonii/structure/2-Pentadecanone,6,10,14-trimethyl.mol2/TCM_database/2007_3d_all/09500.mol2

Reference

660

Chi V 3 Ch

Dipole Mag

8.15173

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

17.89

Kappa 2 Am

10.7797

Kappa 3 Am

13.1268

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

6.846

Es Sum Dss C

4.555

Es Sum S Ch3

10.323

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-472.483

Jurs Dpsa 3

33.6357

Jurs Fnsa 1

0.93313

Jurs Fnsa 2

-1.04509

Jurs Fnsa 3

-0.05935

Jurs Fpsa 1

0.06686

Jurs Fpsa 2

0.00928

Jurs Fpsa 3

0.00232

Jurs Pnsa 1

508.953

Jurs Pnsa 2

-570.016

Jurs Pnsa 3

-32.3679

Jurs Ppsa 1

36.4705

Jurs Ppsa 3

1.26779

Jurs Wnsa 1

277.595

Jurs Wnsa 2

-310.9

Jurs Wnsa 3

-17.6542

Jurs Wpsa 1

19.8918

Jurs Wpsa 3

0.69148

Num Pi Bonds

Tcm Name En

Angelica sinensis;Virgate wormwood herbCommon RushHouttuynia cordata

Level1 Name

13.补虚药(60-62);4.利水渗湿药(27-27)2.清热药(64-64);9.化痰止咳平喘药(34-34)

Level2 Name

3.清热解毒药(30-30);1.温化寒痰药(8-8)3.补血药 (6-7);3.利水退黄药(5-5)

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

6.107

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

5.586

Admet Ext Ppb

3.37414

Drug Likeness

0.423

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

3.91062

Shadow Xyfrac

0.7157

Shadow Xzfrac

0.85363

Shadow Yzfrac

0.77037

Strain Energy

1.13

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

262.23

Molecular Sasa

543.106

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

20.797

Shadow Ylength

5.94258

Shadow Zlength

3.40053

Level1 Name En

heat-clearing medicinal;cough-suppressing and panting-calming medicinaltonifying and replenishing medicinal;dampness-resolving medicinal

Level2 Name En

blood-tonifying medicinal;water-draining and anti-icteric medicinalheat-clearing and detoxicating medicinal;cold-phlegm resolving and warming medicinal

Admet Bbb Level

Isomeric Smiles

CC(C)CCCC(C)CCCC(C)CCCC(=O)CC[C@@H](CCC[C@@H](C)CCCC(=O)C)CCCC(C)CC[C@H](CCC[C@H](C)CCCC(=O)C)CCCC(C)C

Molecular Savol

464.429

Molecule Weight

268.481268.54

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

0.174092

Admet Solubility

-5.201

Canonical Smiles

CC(C)CCCC(C)CCCC(C)CCCC(=O)C

Herb Alias Names

502-69-26,10,14-Trimethylpentadecan-2-oneFitonePHYTONEHexahydrofarnesyl acetonePerhydrofarnesyl acetone2-Pentadecanone, 6,10,14-trimethyl-HexahydrofarnesylacetoneMFCD00065420

Minimized Energy

-2.14

Molecular Weight

268.280

Molecular Volume

232257.24

Molecular Weight

262.43268268.5 g/mol

Molecule Formula

C18H36O

Num Macro Chains

Molecular Formula

C18H36O

Molecular Formula

C18H30OC18H36O

Molecular Formula

C18H36O

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Link Ingredient Id

1880.0

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

129

Molecular Polar Sasa

43.4905

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-5.884

Admet Ext Hepatotoxic

-9.0693

Admet Unknown Alog P98

Molecular Surface Area

347.87

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

1717.07

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.08

Admet Ext Ppb Applicability#Md

9.72792

Fda Maximum Daily Dose (Fdamdd)

0.026

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

12.9605

Admet Ext Ppb Applicability#Mdpvalue

0.954027

Molecular Fractional Polar Surface Area

0.049

Admet Ext Hepatotoxic Applicability#Md

10.7391

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.000334

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.013742

Quantitative Estimate Of Drug Likeness（Qed）

0.423