IngredientID 41218

Cephrol

C10H20O

Relationship Network

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

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Herb: 12Ingredient: 1Target: 9Links: 21

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 41218
Core Entity Id: 84229
Source Entity Count: 1
Preferred Name: Cephrol
Name En
Pubchem Id: 8842
Smiles Canonical: CC(C)=CCC[C@H](C)CCO
Molecular Formula: C10H20O
Molecular Weight: 156.2690
Inchikey: QMVPMAAFGQKVCJ-UHFFFAOYSA-N
Inchi: InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3
Isomeric Smiles: CC(CCC=C(C)C)CCO
Cas Id
Ob Score
Mol Logp: 2.7513
Num H Donors: 1
Num H Acceptors: 1
Num Rotatable Bonds: 5
Drug Likeness: 0.6070
Polar Surface Area: 20.2300
Molecular Volume: 161.8900
Alogp: 3.0490

Names

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

Name

Cephrol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cephrol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Citronellol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Citronellol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

citronellol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

五味子;橘皮(陈皮);九里香;生姜;胡萝卜;橘皮;五味子(北五味子);杜松实;飞龙掌血;柠檬桉叶;香叶;金银花;玫瑰花;水仙花;石腊红;杜松果实;金银花(忍冬);玳玳花

Role

TCM_name

Source

TCMBank

Preferred

Name

檀香; 陈皮; 金银花; 花椒

Role

TCM_name

Source

TCMBank

Preferred

Name

Lonicera japonica; Zanthoxylum schinifolium

Role

TCM_name2

Source

TCMBank

Preferred

Name

WU WEI ZI;JU PI;JIU LI XIANG;SHENG JIANG;HU LUO BO;JU PI;WU WEI ZI;DU SONG SHI;FEI LONG ZHANG XUE;NING MENG AN YE;XIANG YE;JIN YIN HUA;MEI GUI HUA;SHUI XIAN HUA;SHI LA HONG;DU SONG SHI;JIN YIN HUA;DAI DAI HUA

Role

TCM_name2

Source

TCMBank

Preferred

Name

Chinese Magnoliavine;Tangerine Pericarp;Common Jasminorange;Fresh Common Ginger;Carrot;Tangerine Pericarp ;Chinese MagnoIiavine;Stiffleaf Juniper Fruit;AsiaticToddalia;Lemon Eucalyptus Leaf;Roce Pelargonium;Japanese Honeysuckle ;Rugose Rose Flower;Chinese Narcissus Flower;Fish Pelargonium;Stiffleaf juniper Fruit ;Japanese Honeysuckle;Bitter Citrus

Role

TCM_name_en

Source

TCMBank

Preferred

Name

TAN XIANG; Pericarpium Citri Reticulatae; Lonicera confuse;Pricklyash peel

Role

TCM_name_en

Source

TCMBank

Preferred

Name

( inverted exclamation markA)-

Role

alias

Source

TCMBank

Preferred

Name

(+)- -Citronellol

Role

alias

Source

TCMBank

Preferred

Name

(3R)-3,7-dimethyloct-6-en-1-ol

Role

alias

Source

TCMBank

Preferred

Name

(3S)-3,7-dimethyloct-6-en-1-ol

Role

alias

Source

TCMBank

Preferred

Name

(3S)-citronellol

Role

alias

Source

TCMBank

Preferred

Name

(R)-(+)-

Role

alias

Source

TCMBank

Preferred

Name

(R)-(+)-beta-Citronellol, 98%

Role

alias

Source

TCMBank

Preferred

Name

(R)-3,7-Dimethyl-6-octen-1-ol

Role

alias

Source

TCMBank

Preferred

Name

(R)-3,7-Dimethyloct-6-en-1-ol

Role

alias

Source

TCMBank

Preferred

Name

(R)-3,7-dimethyl-6-octenol

Role

alias

Source

TCMBank

Preferred

Name

(R)-Citronellol

Role

alias

Source

TCMBank

Preferred

Name

(R)-beta-Citronellol

Role

alias

Source

TCMBank

Preferred

Name

(S)-(−)-beta-Citronellol

Role

alias

Source

TCMBank

Preferred

Name

(S)-3,7-Dimethyl-6-octen-1-ol

Role

alias

Source

TCMBank

Preferred

Name

106-22-9

Role

alias

Source

HERB_v2

Preferred

Name

106-22-9

Role

alias

Source

TCMBank

Preferred

Name

106-22-9

Role

alias

Source

itcmdb_public

Preferred

Name

1117-61-9

Role

alias

Source

TCMBank

Preferred

Name

1335-43-9

Role

alias

Source

TCMBank

Preferred

Name

2,3-Dihydrogeraniol

Role

alias

Source

HERB_v2

Preferred

Name

2,3-Dihydrogeraniol

Role

alias

Source

itcmdb_public

Preferred

Name

26489-01-0

Role

alias

Source

TCMBank

Preferred

Name

27483_FLUKA

Role

alias

Source

TCMBank

Preferred

Name

3,7 Dimethyl-6-octen-1-al

Role

alias

Source

TCMBank

Preferred

Name

3,7-DIMETHYL-6-OCTEN-1-OL

Role

alias

Source

itcmdb_public

Preferred

Name

3,7-DIMETHYL-6-OCTEN-1-OL

Role

alias

Source

HERB_v2

Preferred

Name

3,7-Dimethyl-(3R)-6-Octen-1-ol

Role

alias

Source

TCMBank

Preferred

Name

3,7-Dimethyl-(R)-6-Octen-1-ol

Role

alias

Source

TCMBank

Preferred

Name

3,7-Dimethyl-6-octen-1-ol #

Role

alias

Source

TCMBank

Preferred

Name

3,7-Dimethyloct-6-en-1-ol

Role

alias

Source

HERB_v2

Preferred

Name

3,7-Dimethyloct-6-en-1-ol

Role

alias

Source

itcmdb_public

Preferred

Name

303461_ALDRICH

Role

alias

Source

TCMBank

Preferred

Name

303488_ALDRICH

Role

alias

Source

TCMBank

Preferred

Name

4-01-00-02188 (Beilstein Handbook Reference)

Role

alias

Source

TCMBank

Preferred

Name

6-Octen-1-ol, 3,7-dimethyl-

Role

alias

Source

itcmdb_public

Preferred

Name

6-Octen-1-ol, 3,7-dimethyl-

Role

alias

Source

HERB_v2

Preferred

Name

6-Octen-1-ol, 3,7-dimethyl-, (3R)-

Role

alias

Source

TCMBank

Preferred

Name

6-Octen-1-ol, 3,7-dimethyl-, (R)-

Role

alias

Source

TCMBank

Preferred

Name

6-Octen-1-ol, 3,7-dimethyl-, (theta)-

Role

alias

Source

TCMBank

Preferred

Name

7540-51-4

Role

alias

Source

TCMBank

Preferred

Name

A-Citronellol

Role

alias

Source

TCMBank

Preferred

Name

A-Citronellol3,7-Dimethyl-6-octen-1-ol

Role

alias

Source

TCMBank

Preferred

Name

AC1L2RWB

Role

alias

Source

TCMBank

Preferred

Name

AC1Q7BSO

Role

alias

Source

TCMBank

Preferred

Name

AI3-00204

Role

alias

Source

TCMBank

Preferred

Name

AI3-25080

Role

alias

Source

TCMBank

Preferred

Name

AKOS028108897

Role

alias

Source

TCMBank

Preferred

Name

AN-20579

Role

alias

Source

TCMBank

Preferred

Name

BRN 1721507

Role

alias

Source

TCMBank

Preferred

Name

C09849

Role

alias

Source

TCMBank

Preferred

Name

CCRIS 7452

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:10360

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL1907993

Role

alias

Source

TCMBank

Preferred

Name

CIRTONELLOL 90/92

Role

alias

Source

TCMBank

Preferred

Name

CITRONELLOL 70

Role

alias

Source

TCMBank

Preferred

Name

CITRONELLOL 95

Role

alias

Source

TCMBank

Preferred

Name

CJ-05233

Role

alias

Source

TCMBank

Preferred

Name

CJ-24101

Role

alias

Source

TCMBank

Preferred

Name

Citronellol

Role

alias

Source

itcmdb_public

Preferred

Name

Citronellol

Role

alias

Source

HERB_v2

Preferred

Name

Citronellol (ex. Java citronella oil) (natural)

Role

alias

Source

TCMBank

Preferred

Name

Citronellol (natural)

Role

alias

Source

TCMBank

Preferred

Name

D-Citronellol

Role

alias

Source

TCMBank

Preferred

Name

D-Dihydrogeraniol

Role

alias

Source

TCMBank

Preferred

Name

DB-060123

Role

alias

Source

TCMBank

Preferred

Name

DL-Citronellol

Role

alias

Source

HERB_v2

Preferred

Name

DL-Citronellol

Role

alias

Source

itcmdb_public

Preferred

Name

EINECS 203-375-0

Role

alias

Source

TCMBank

Preferred

Name

EINECS 214-250-5

Role

alias

Source

TCMBank

Preferred

Name

Elenol

Role

alias

Source

HERB_v2

Preferred

Name

Elenol

Role

alias

Source

itcmdb_public

Preferred

Name

FEMA No. 2309

Role

alias

Source

TCMBank

Preferred

Name

FT-0623965

Role

alias

Source

TCMBank

Preferred

Name

FT-0623966

Role

alias

Source

TCMBank

Preferred

Name

FT-0772868

Role

alias

Source

TCMBank

Preferred

Name

J-511419

Role

alias

Source

TCMBank

Preferred

Name

LMPR01020056

Role

alias

Source

TCMBank

Preferred

Name

LMPR01020076

Role

alias

Source

TCMBank

Preferred

Name

LMPR0102010008

Role

alias

Source

TCMBank

Preferred

Name

LS-2078

Role

alias

Source

TCMBank

Preferred

Name

MCULE-3946157075

Role

alias

Source

TCMBank

Preferred

Name

MFCD00063215

Role

alias

Source

TCMBank

Preferred

Name

MolPort-002-535-711

Role

alias

Source

TCMBank

Preferred

Name

NCGC00249168-01

Role

alias

Source

TCMBank

Preferred

Name

NSC 8779

Role

alias

Source

TCMBank

Preferred

Name

P01OUT964K

Role

alias

Source

TCMBank

Preferred

Name

QMVPMAAFGQKVCJ-SNVBAGLBSA-N

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL21321

Role

alias

Source

TCMBank

Preferred

Name

STOCK1N-68491 C11386

Role

alias

Source

TCMBank

Preferred

Name

STOCK1N-68491 CHEBI:10360

Role

alias

Source

TCMBank

Preferred

Name

UNII-565OK72VNF component QMVPMAAFGQKVCJ-SNVBAGLBSA-N

Role

alias

Source

TCMBank

Preferred

Name

UNII-P01OUT964K

Role

alias

Source

TCMBank

Preferred

Name

W509205_ALDRICH

Role

alias

Source

TCMBank

Preferred

Name

ZINC01531601

Role

alias

Source

TCMBank

Preferred

Name

ZINC01532246

Role

alias

Source

TCMBank

Preferred

Name

ZINC1531601

Role

alias

Source

TCMBank

Preferred

Name

b-citronellol

Role

alias

Source

TCMBank

Preferred

Name

beta-Citronellol

Role

alias

Source

itcmdb_public

Preferred

Name

beta-Citronellol

Role

alias

Source

HERB_v2

Preferred

Name

beta-Citronellol, (R)-

Role

alias

Source

TCMBank

Preferred

Name

beta-Rhodinol

Role

alias

Source

TCMBank

Preferred

Name

beta-citronellol

Role

alias

Source

TCMBank

Preferred

Name

cephrol

Role

alias

Source

TCMBank

Preferred

Name

l-Citronellol

Role

alias

Source

TCMBank

Preferred

Name

5.理气药(22-22); 2.清热药(64-64); 17.温里药(11-13)

Role

level1_name

Source

TCMBank

Preferred

Name

qi-regulating medicinal; heat-clearing medicinal; interior-warming medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Citronellol五味子;橘皮(陈皮);九里香;生姜;胡萝卜;橘皮;五味子(北五味子);杜松实;飞龙掌血;柠檬桉叶;香叶;金银花;玫瑰花;水仙花;石腊红;杜松果实;金银花(忍冬);玳玳花檀香; 陈皮; 金银花; 花椒Lonicera japonica; Zanthoxylum schinifoliumWU WEI ZI;JU PI;JIU LI XIANG;SHENG JIANG;HU LUO BO;JU PI;WU WEI ZI;DU SONG SHI;FEI LONG ZHANG XUE;NING MENG AN YE;XIANG YE;JIN YIN HUA;MEI GUI HUA;SHUI XIAN HUA;SHI LA HONG;DU SONG SHI;JIN YIN HUA;DAI DAI HUAChinese Magnoliavine;Tangerine Pericarp;Common Jasminorange;Fresh Common Ginger;Carrot;Tangerine Pericarp ;Chinese MagnoIiavine;Stiffleaf Juniper Fruit;AsiaticToddalia;Lemon Eucalyptus Leaf;Roce Pelargonium;Japanese Honeysuckle ;Rugose Rose Flower;Chinese Narcissus Flower;Fish Pelargonium;Stiffleaf juniper Fruit ;Japanese Honeysuckle;Bitter CitrusTAN XIANG; Pericarpium Citri Reticulatae; Lonicera confuse;Pricklyash peel( inverted exclamation markA)-(+)- -Citronellol(3R)-3,7-dimethyloct-6-en-1-ol(3S)-3,7-dimethyloct-6-en-1-ol(3S)-citronellol(R)-(+)-(R)-(+)-beta-Citronellol, 98%(R)-3,7-Dimethyl-6-octen-1-ol(R)-3,7-Dimethyloct-6-en-1-ol(R)-3,7-dimethyl-6-octenol(R)-Citronellol(R)-beta-Citronellol(S)-(−)-beta-Citronellol(S)-3,7-Dimethyl-6-octen-1-ol106-22-91117-61-91335-43-92,3-Dihydrogeraniol26489-01-027483_FLUKA3,7 Dimethyl-6-octen-1-al3,7-DIMETHYL-6-OCTEN-1-OL3,7-Dimethyl-(3R)-6-Octen-1-ol3,7-Dimethyl-(R)-6-Octen-1-ol3,7-Dimethyl-6-octen-1-ol #3,7-Dimethyloct-6-en-1-ol303461_ALDRICH303488_ALDRICH4-01-00-02188 (Beilstein Handbook Reference)6-Octen-1-ol, 3,7-dimethyl-6-Octen-1-ol, 3,7-dimethyl-, (3R)-6-Octen-1-ol, 3,7-dimethyl-, (R)-6-Octen-1-ol, 3,7-dimethyl-, (theta)-7540-51-4A-CitronellolA-Citronellol3,7-Dimethyl-6-octen-1-olAC1L2RWBAC1Q7BSOAI3-00204AI3-25080AKOS028108897AN-20579BRN 1721507C09849CCRIS 7452CHEBI:10360CHEMBL1907993CIRTONELLOL 90/92CITRONELLOL 70CITRONELLOL 95CJ-05233CJ-24101Citronellol (ex. Java citronella oil) (natural)Citronellol (natural)D-CitronellolD-DihydrogeraniolDB-060123DL-CitronellolEINECS 203-375-0EINECS 214-250-5ElenolFEMA No. 2309FT-0623965FT-0623966FT-0772868J-511419LMPR01020056LMPR01020076LMPR0102010008LS-2078MCULE-3946157075MFCD00063215MolPort-002-535-711NCGC00249168-01NSC 8779P01OUT964KQMVPMAAFGQKVCJ-SNVBAGLBSA-NSCHEMBL21321STOCK1N-68491 C11386STOCK1N-68491 CHEBI:10360UNII-565OK72VNF component QMVPMAAFGQKVCJ-SNVBAGLBSA-NUNII-P01OUT964KW509205_ALDRICHZINC01531601ZINC01532246ZINC1531601b-citronellolbeta-Citronellolbeta-Citronellol, (R)-beta-Rhodinoll-Citronellol5.理气药(22-22); 2.清热药(64-64); 17.温里药(11-13)qi-regulating medicinal; heat-clearing medicinal; interior-warming medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

106-22-9

Hit

C1247

Herb

HBIN018026HBIN020129HBIN020996

Npass

NPC24824

Tcmid

36857376839854

Tcmsp

MOL000267

Sym Map

SMIT01341SMIT02906

Tcm Id

1534815349179691797017971221402214122142221432214422145221465604

Pub Chem

8842

Tcmbank

TCMBANKIN003817TCMBANKIN054385TCMBANKIN057643TCMBANKIN059354

Etcm Ingredient

(+)-citronellolCitronellol

Itcmdb Generated

ITX-INGREDIENT-411604B2D949ITX-INGREDIENT-757D89451858ITX-INGREDIENT-A8F730C5278FITX-INGREDIENT-CA90164DD771ITX-INGREDIENT-FAE8D9B7B7EF

Attributes

Merged source attributes and domain-specific metadata.

2.84535

3.27715

3.31591

Bic

0.82249

Cic

0.61408

Phi

6.23783

Sic

0.82249

Log D

3.049

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

3.049

Chi 0

8.69023

Chi 1

5.1639

Chi 2

4.21859

In Ch I

InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3

Mol Wt

156.269

Pmi X

34.494834.500563.7033

Energy

-0.57-0.613.96

Sc 3 C

Sc 3 P

Smiles

C([H])([H])(O[H])C([H])([H])[C@]([H])(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])=C([H])\C([H])([H])C([H])([H])[C@]([H])(C([H])([H])C([H])([H])O[H])C([H])([H])[H]CC(CCC=C(C)C)CCO[C@@]([H])(C([H])([H])[H])(C([H])([H])C([H])([H])O[H])C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H]

Zagreb

37 Flag

Chi 3 C

0.69692

Chi 3 P

2.25987

Chi V 0

7.93034

Chi V 1

4.40699

Chi V 2

3.47627

C Count

Kappa 1

Kappa 2

6.69421

Kappa 3

7.90123

Mol Log P

2.751300000000001

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

50.485

Chi 3 Ch

Dipole X

-0.395510.65340.65354

Dipole Y

0.37420.634160.63428

Dipole Z

-0.121490.121450.17663

Iac Mean

1.09426

In Ch Ikey

QMVPMAAFGQKVCJ-UHFFFAOYSA-N

Is Chiral

Ob Score

38.887498; 38.051344

Suppress

Tcm Name

五味子;橘皮(陈皮);九里香;生姜;胡萝卜;橘皮;五味子(北五味子);杜松实;飞龙掌血;柠檬桉叶;香叶;金银花;玫瑰花;水仙花;石腊红;杜松果实;金银花(忍冬);玳玳花檀香; 陈皮; 金银花; 花椒香橼

Admet Bbb

0.459

Chi V 3 C

0.57735

Chi V 3 P

1.83395

Es Sum D O

Es Sum T N

E Adj Equ

76.0167

E Adj Mag

98.1075

Hba Count

Hbd Count

Iac Total

33.9222

Jurs Rasa

0.843930.852670.85358

Jurs Rncg

0.45866

Jurs Rncs

24.473624.768525.2599

Jurs Rpcg

Jurs Rpcs

21.254331.156931.3984

Jurs Rpsa

0.146410.147320.15606

Jurs Sasa

352.875364.445366.537

Jurs Tasa

297.802311.086312.535

Jurs Tpsa

53.358854.001755.0731

Num Atoms

Num Bonds

Num Rings

Shadow Xy

51.263151.676451.7172

Shadow Xz

34.808937.370837.4018

Shadow Yz

23.506323.523825.4004

Shadow Nu

2.372792.687582.68968

Tcm Name2

Citrus medica LLonicera japonica; Zanthoxylum schinifoliumWU WEI ZI;JU PI;JIU LI XIANG;SHENG JIANG;HU LUO BO;JU PI;WU WEI ZI;DU SONG SHI;FEI LONG ZHANG XUE;NING MENG AN YE;XIANG YE;JIN YIN HUA;MEI GUI HUA;SHUI XIAN HUA;SHI LA HONG;DU SONG SHI;JIN YIN HUA;DAI DAI HUA

V Adj Equ

78.2645

V Adj Mag

86.4386

Mol2 Path

/TCM_database/2003_3d_all/1482.mol2/TCM_database/5.理气药(22-22)/檀香/Structure/(+)-citronellol.mol2/TCM_database/5.理气药(22-22)/香橼/Citrus medica L/Structures/citronellol.mol2

Reference

6, 11, 658, 5501

Chi V 3 Ch

Dipole Mag

0.57240.91870.91871

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

8.629

Es Sum Ss O

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

10.7

Kappa 2 Am

6.41272

Kappa 3 Am

7.59826

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

2.257

Es Sum Dss C

1.39

Es Sum S Ch3

6.433

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-301.648-304.223-310.366

Jurs Dpsa 3

36.675436.677436.9769

Jurs Fnsa 1

0.913840.914990.93976

Jurs Fnsa 2

-0.78943-0.79043-0.81183

Jurs Fnsa 3

-0.0969-0.0972-0.10133

Jurs Fpsa 1

0.060230.0850.08615

Jurs Fpsa 2

0.002610.003690.00374

Jurs Fpsa 3

0.002610.003690.00374

Jurs Pnsa 1

331.621333.046335.38

Jurs Pnsa 2

-286.471-287.702-289.718

Jurs Pnsa 3

-35.3117-35.6237-35.7543

Jurs Ppsa 1

21.254331.156931.3984

Jurs Ppsa 3

0.923111.353191.36368

Jurs Wnsa 1

117.021121.377122.929

Jurs Wnsa 2

-101.088-104.852-106.192

Jurs Wnsa 3

-12.6168-12.8692-13.0574

Jurs Wpsa 1

11.420111.4437.50011

Jurs Wpsa 3

0.325740.495990.49698

Num Pi Bonds

Tcm Name En

Level1 Name

5.理气药(22-22)5.理气药(22-22); 2.清热药(64-64); 17.温里药(11-13)

Admet Psa 2 D

20.815

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

3.626

Es Sum Ss Nh2

Es Sum Sss Ch

0.662

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

3.049

Admet Ext Ppb

-0.52169

Drug Likeness

0.607

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

2.512532.919332.91935

Shadow Xyfrac

0.593490.60650.60696

Shadow Xzfrac

0.715780.73805

Shadow Yzfrac

0.697770.74201

Strain Energy

0.520.541.39

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

156.151

Molecular Sasa

377.493

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

10.74211.6711.6703

Shadow Ylength

7.300897.301318.04084

Shadow Zlength

4.33884.342294.52715

Level1 Name En

qi-regulating medicinalqi-regulating medicinal; heat-clearing medicinal; interior-warming medicinal

Admet Bbb Level

Isomeric Smiles

CC(CCC=C(C)C)CCO

Molecular Savol

321.645

Molecule Weight

156.267

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-0.151026

Admet Solubility

-2.316

Canonical Smiles

CC(CCC=C(C)C)CCO

Herb Alias Names

Citronellol106-22-93,7-Dimethyloct-6-en-1-olbeta-CitronellolDL-Citronellol6-Octen-1-ol, 3,7-dimethyl-3,7-DIMETHYL-6-OCTEN-1-OLElenol2,3-Dihydrogeraniol

Minimized Energy

-1.11-1.132.57

Molecular Weight

156.150

Molecular Volume

161.89163.61

Molecular Weight

156.265156.27

Molecule Formula

C10H20O

Num Macro Chains

Molecular Formula

C10H20O

Molecular Formula

C10H20O

Molecular Formula

C10H20O

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

52.1529

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-2.629

Admet Ext Hepatotoxic

-9.05549

Admet Unknown Alog P98

Molecular Surface Area

212.28

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

20.23

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.138

Admet Ext Ppb Applicability#Md

9.14464

Fda Maximum Daily Dose (Fdamdd)

0.0210.027

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

10.319

Admet Ext Ppb Applicability#Mdpvalue

0.993991

Molecular Fractional Polar Surface Area

0.095

Admet Ext Hepatotoxic Applicability#Md

8.68212

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.071913

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.618088

Quantitative Estimate Of Drug Likeness（Qed）

0.607