IngredientID 18819

Eudesmol

C15H26O

Relationship Network

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

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Herb: 12Ingredient: 1Target: 8Links: 20

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 18819
Core Entity Id: 24097
Source Entity Count: 1
Preferred Name: Eudesmol
Name En
Pubchem Id: 21718037
Smiles Canonical: C=C1CCC[C@@]2(C)CC[C@@H](C(C)(C)O)C[C@@H]12
Molecular Formula: C15H26O
Molecular Weight: 222.3720
Inchikey: BOPIMTNSYWYZOC-VNHYZAJKSA-N
Inchi: InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12-13,16H,1,5-10H2,2-4H3/t12-,13+,15-/m1/s1
Isomeric Smiles: C[C@@H]1CCC[C@]2([C@H]1C[C@@H](CC2)C(C)(C)O)C
Cas Id: 473-15-4
Ob Score: 15.1999
Mol Logp: 3.9200
Num H Donors: 1
Num H Acceptors: 1
Num Rotatable Bonds: 1
Drug Likeness: 0.6670
Polar Surface Area: 20.2300
Molecular Volume: 213.3400
Alogp: 3.7190

Names

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

Name

B-eudesmo

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

B-eudesmo

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Beta- Eudesmol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Beta- Eudesmol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Beta-Eudesmol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Beta-eudesmol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Beta-eudesmol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Eudesmol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Eudesmol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Γ-Eudesmol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

γ-Eudesmol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

γ-eudesmol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

依兰

Role

TCM_name

Source

TCMBank

Preferred

Name

关苍术

Role

TCM_name

Source

TCMBank

Preferred

Name

苍朮

Role

TCM_name

Source

TCMBank

Preferred

Name

茵陈;柳杉;防风;凹叶厚朴;苍术;生姜

Role

TCM_name

Source

TCMBank

Preferred

Name

Artemisia scoparia;LIU SHAN;BE CANG ZHU;FANG FENG;AO YE HOU PO;CANG ZHU;SHENG JIANG;SHENG JIANG;HOL PO

Role

TCM_name2

Source

TCMBank

Preferred

Name

GUAN CANG ZHU

Role

TCM_name2

Source

TCMBank

Preferred

Name

YI LAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Atractylodes lancea

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Fragrant Gananga

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Japanese Atractylodes

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Virgate wormwood herb;Chinese Cedar;Chinese Nardostachys;Divaricate Saposhnikovia;Twolobed Officinal Mangolia ;Swordlike Atractylodes ;Fresh Common Ginger

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2R,4aR,8aS)-Decahydro-8-methylene-alpha,alpha,4a-trimethyl-2-naphthylmethanol

Role

alias

Source

HERB_v2

Preferred

Name

(2R,4aR,8aS)-Decahydro-8-methylene-alpha,alpha,4a-trimethyl-2-naphthylmethanol

Role

alias

Source

itcmdb_public

Preferred

Name

(2R,4aR,8aS)-Decahydro-8-methylene-alpha,alpha,4a-trimethyl-2-naphthylmethanol

Role

alias

Source

TCMBank

Preferred

Name

.beta.-Eudesmol

Role

alias

Source

itcmdb_public

Preferred

Name

17790_FLUKA

Role

alias

Source

TCMBank

Preferred

Name

2-((2R,4aR,8R,8aS)-4a,8-dimethyldecahydronaphthalen-2-yl)propan-2-ol

Role

alias

Source

itcmdb_public

Preferred

Name

2-((2R,4aR,8R,8aS)-4a,8-dimethyldecahydronaphthalen-2-yl)propan-2-ol

Role

alias

Source

HERB_v2

Preferred

Name

2-Naphthaleneethanol, decahydro-alpha,alpha,4a-trimethyl-8-methylene-

Role

alias

Source

TCMBank

Preferred

Name

2-Naphthalenemethanol, decahydro-8-methylene-alpha,alpha,4a-trimethyl-, (2R-(2-alpha,4a-alpha,8a-beta)-

Role

alias

Source

TCMBank

Preferred

Name

2-Naphthalenemethanol, decahydro-alpha,alpha,4a,8-tetramethyl-, didehydro deriv. (2R-(2alpha,4aalpha,8abeta))-

Role

alias

Source

HERB_v2

Preferred

Name

2-Naphthalenemethanol, decahydro-alpha,alpha,4a,8-tetramethyl-, didehydro deriv. (2R-(2alpha,4aalpha,8abeta))-

Role

alias

Source

itcmdb_public

Preferred

Name

2-[(2R,4aR)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-ol

Role

alias

Source

TCMBank

Preferred

Name

2-[(2R,4aR,8aS)-4a-methyl-8-methylene-2-decalinyl]propan-2-ol

Role

alias

Source

TCMBank

Preferred

Name

2-[(2R,4aR,8aS)-4a-methyl-8-methylene-decalin-2-yl]propan-2-ol

Role

alias

Source

TCMBank

Preferred

Name

2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-ol

Role

alias

Source

TCMBank

Preferred

Name

2-naphthalenemethanol, decahydro-alpha,alpha,4a-trimethyl-8-methylene-, (2R,4aR,8aS)-

Role

alias

Source

TCMBank

Preferred

Name

3466-63-5

Role

alias

Source

itcmdb_public

Preferred

Name

3466-63-5

Role

alias

Source

HERB_v2

Preferred

Name

3beta-(1-Hydroxy-1-methylethyl)-5-methylene-8abeta-methyldecahydronaphthalene

Role

alias

Source

TCMBank

Preferred

Name

4(15)-eudesmen-11-ol

Role

alias

Source

TCMBank

Preferred

Name

473-15-4

Role

alias

Source

TCMBank

Preferred

Name

473-15-4

Role

alias

Source

HERB_v2

Preferred

Name

473-15-4

Role

alias

Source

itcmdb_public

Preferred

Name

51317-08-9

Role

alias

Source

itcmdb_public

Preferred

Name

51317-08-9

Role

alias

Source

HERB_v2

Preferred

Name

6R61524P48

Role

alias

Source

itcmdb_public

Preferred

Name

6R61524P48

Role

alias

Source

HERB_v2

Preferred

Name

AC1NSVC6

Role

alias

Source

TCMBank

Preferred

Name

AKOS040760041

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040760041

Role

alias

Source

itcmdb_public

Preferred

Name

C09664

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:10417

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:10417

Role

alias

Source

itcmdb_public

Preferred

Name

Decahydro-alpha,alpha,4a,8-tetramethyl-2-naphthalenemethanol didehydro deriv. (2R-(2alpha,4aalpha,8abeta))-

Role

alias

Source

itcmdb_public

Preferred

Name

Decahydro-alpha,alpha,4a,8-tetramethyl-2-naphthalenemethanol didehydro deriv. (2R-(2alpha,4aalpha,8abeta))-

Role

alias

Source

HERB_v2

Preferred

Name

EGP3DXQ871

Role

alias

Source

HERB_v2

Preferred

Name

EGP3DXQ871

Role

alias

Source

itcmdb_public

Preferred

Name

Eudesm-4(14)-en-11-ol

Role

alias

Source

itcmdb_public

Preferred

Name

Eudesm-4(14)-en-11-ol

Role

alias

Source

HERB_v2

Preferred

Name

Eudesm-4(14)-en-11-ol (8CI)

Role

alias

Source

TCMBank

Preferred

Name

InChI=1/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12-13,16H,1,5-10H2,2-4H3/t12-,13+,15-/m1/s

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL12633040

Role

alias

Source

TCMBank

Preferred

Name

TS-10110

Role

alias

Source

itcmdb_public

Preferred

Name

TS-10110

Role

alias

Source

HERB_v2

Preferred

Name

UNII-6R61524P48

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-6R61524P48

Role

alias

Source

HERB_v2

Preferred

Name

UNII-EGP3DXQ871

Role

alias

Source

HERB_v2

Preferred

Name

UNII-EGP3DXQ871

Role

alias

Source

itcmdb_public

Preferred

Name

beta-Eudesmol

Role

alias

Source

HERB_v2

Preferred

Name

beta-Selinenol

Role

alias

Source

TCMBank

Preferred

Name

beta-Selinenol

Role

alias

Source

HERB_v2

Preferred

Name

beta-Selinenol

Role

alias

Source

itcmdb_public

Preferred

Name

beta-eudesmol

Role

alias

Source

TCMBank

Preferred

Name

rel-2-[(2R,4aR,8aS)-4a-methyl-8-methylenedecahydronaphthalen-2-yl]propan-2-ol

Role

alias

Source

TCMBank

Preferred

Name

starbld0008495

Role

alias

Source

HERB_v2

Preferred

Name

starbld0008495

Role

alias

Source

itcmdb_public

Preferred

Name

β- eudesmol

Role

alias

Source

TCMBank

Preferred

Name

16.化湿药(9-9)

Role

level1_name

Source

TCMBank

Preferred

Name

4.利水渗湿药(27-27)

Role

level1_name

Source

TCMBank

Preferred

Name

dampness-resolving medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

3.利水退黄药(5-5)

Role

level2_name

Source

TCMBank

Preferred

Name

water-draining and anti-icteric medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

B-eudesmoBeta- EudesmolBeta-EudesmolΓ-Eudesmol依兰关苍术苍朮茵陈;柳杉;防风;凹叶厚朴;苍术;生姜Artemisia scoparia;LIU SHAN;BE CANG ZHU;FANG FENG;AO YE HOU PO;CANG ZHU;SHENG JIANG;SHENG JIANG;HOL POGUAN CANG ZHUYI LANAtractylodes lanceaFragrant GanangaJapanese AtractylodesVirgate wormwood herb;Chinese Cedar;Chinese Nardostachys;Divaricate Saposhnikovia;Twolobed Officinal Mangolia ;Swordlike Atractylodes ;Fresh Common Ginger(2R,4aR,8aS)-Decahydro-8-methylene-alpha,alpha,4a-trimethyl-2-naphthylmethanol.beta.-Eudesmol17790_FLUKA2-((2R,4aR,8R,8aS)-4a,8-dimethyldecahydronaphthalen-2-yl)propan-2-ol2-Naphthaleneethanol, decahydro-alpha,alpha,4a-trimethyl-8-methylene-2-Naphthalenemethanol, decahydro-8-methylene-alpha,alpha,4a-trimethyl-, (2R-(2-alpha,4a-alpha,8a-beta)-2-Naphthalenemethanol, decahydro-alpha,alpha,4a,8-tetramethyl-, didehydro deriv. (2R-(2alpha,4aalpha,8abeta))-2-[(2R,4aR)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-ol2-[(2R,4aR,8aS)-4a-methyl-8-methylene-2-decalinyl]propan-2-ol2-[(2R,4aR,8aS)-4a-methyl-8-methylene-decalin-2-yl]propan-2-ol2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-ol2-naphthalenemethanol, decahydro-alpha,alpha,4a-trimethyl-8-methylene-, (2R,4aR,8aS)-3466-63-53beta-(1-Hydroxy-1-methylethyl)-5-methylene-8abeta-methyldecahydronaphthalene4(15)-eudesmen-11-ol473-15-451317-08-96R61524P48AC1NSVC6AKOS040760041C09664CHEBI:10417Decahydro-alpha,alpha,4a,8-tetramethyl-2-naphthalenemethanol didehydro deriv. (2R-(2alpha,4aalpha,8abeta))-EGP3DXQ871Eudesm-4(14)-en-11-olEudesm-4(14)-en-11-ol (8CI)InChI=1/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12-13,16H,1,5-10H2,2-4H3/t12-,13+,15-/m1/sSCHEMBL12633040TS-10110UNII-6R61524P48UNII-EGP3DXQ871beta-Selinenolrel-2-[(2R,4aR,8aS)-4a-methyl-8-methylenedecahydronaphthalen-2-yl]propan-2-olstarbld0008495β- eudesmol16.化湿药(9-9)4.利水渗湿药(27-27)dampness-resolving medicinal3.利水退黄药(5-5)water-draining and anti-icteric medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

473-15-4

Hit

C0626

Herb

HBIN018110HBIN018383HBIN026058

Npass

NPC264779NPC271118NPC8552

Tcmid

238672480736337396047513

Tcmsp

MOL000032MOL000183MOL001186MOL002018MOL003028

Sym Map

SMIT00449SMIT01921SMIT02298SMIT02720SMIT02832SMIT05172

Tcm Id

10334103351033610337103381033910340103411034210343103441034512471124721247314240142411424214450144511647216473164741647516476164771647816479164801648116482164831648417864178651786617867178681786917870178711787219687196882186821869445662926332

Pub Chem

2171803791457

Tcmbank

TCMBANKIN017642TCMBANKIN021915TCMBANKIN035467TCMBANKIN037308TCMBANKIN040363TCMBANKIN057594

Etcm Ingredient

Beta- EudesmolEudesmolα-Eudesmolβ-eudesmolγ-eudesmol

Itcmdb Generated

ITX-INGREDIENT-112E83513DF8ITX-INGREDIENT-4B0685736E89ITX-INGREDIENT-514BCB416345ITX-INGREDIENT-6A5FEC4E1AECITX-INGREDIENT-7D1792E2BD19ITX-INGREDIENT-896D1F4590A4ITX-INGREDIENT-8E8BEA26B10CITX-INGREDIENT-A21795450E9AITX-INGREDIENT-EB2A60983DB0ITX-INGREDIENT-EF0184EF42C1

Attributes

Merged source attributes and domain-specific metadata.

3.20281

2.13883

2.1558

Bic

0.76807

Cic

0.79718

Phi

2.9425

Sic

0.8007

Log D

3.719

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

3.719

Chi 0

11.9747

Chi 1

7.32813

Chi 2

7.96736

In Ch I

InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12-13,16H,1,5-10H2,2-4H3/t12-,13+,15-/m1/s1InChI=1S/C15H28O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h11-13,16H,5-10H2,1-4H3/t11-,12-,13+,15-/m1/s1

Mol Wt

222.372224.3879999999999

Pmi X

64.55871.845372.1796

Cas Id

473-15-4

Energy

0.5217.7322.2

Sc 3 C

Sc 3 P

Smiles

C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]([H])(C(=C([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])[C@]1([H])C(C([H])([H])[H])(O[H])C([H])([H])[H]C1([H])([H])C([H])([H])[C@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@]([H])(C(C([H])([H])[H])(O[H])C([H])([H])[H])C2([H])[H])[C@@]2([H])C(=C([H])[H])C1([H])[H]C1([H])([H])C([H])([H])[C@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@]([H])(C(O[H])(C([H])([H])[H])C([H])([H])[H])C2([H])[H])[C@]2([H])C(=C([H])[H])C1([H])[H]

Zagreb

37 Flag

Chi 3 C

2.6665

Chi 3 P

5.81652

Chi V 0

11.0517

Chi V 1

6.72859

Chi V 2

6.84338

C Count

Kappa 1

12.4567

Kappa 2

4.03292

Kappa 3

2.33976

Mol Log P

3.9200000000000033.999900000000004

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1v1,v2

Alog P Mr

68.36

Chi 3 Ch

Dipole X

-1.0742-1.246410.84128

Dipole Y

-0.31967-0.457650.98807

Dipole Z

-0.324970.059210.17717

Iac Mean

1.0872

In Ch Ikey

BOPIMTNSYWYZOC-VNHYZAJKSA-NYJHVMPKSUPGGPZ-GUIRCDHDSA-N

Is Chiral

Ob Score

15.1998744322.19822.19831422.198314526.0915572335.3801769

Suppress

Tcm Name

依兰关苍术凹叶厚朴甘松苍朮茵陈;柳杉;防风;凹叶厚朴;苍术;生姜

Admet Bbb

0.666

Chi V 3 C

1.9638

Chi V 3 P

5.16304

Es Sum D O

Es Sum T N

E Adj Equ

200.808

E Adj Mag

310.764

Hba Count

Hbd Count

Iac Total

45.6625

Jurs Rasa

0.899230.912150.9186

Jurs Rncg

0.38615

Jurs Rncs

12.329713.239915.0604

Jurs Rpcg

Jurs Rpcs

Jurs Rpsa

0.081390.087840.10076

Jurs Sasa

387.04390.296392.287

Jurs Tasa

348.039356.01360.357

Jurs Tpsa

31.929534.286839.0012

Num Atoms

Num Bonds

Num Rings

Shadow Xy

55.661356.063459.2652

Shadow Xz

43.309343.794445.0477

Shadow Yz

31.349232.312134.1495

Shadow Nu

1.812141.837591.96165

Tcm Name2

AO YE HOU POArtemisia scoparia;LIU SHAN;BE CANG ZHU;FANG FENG;AO YE HOU PO;CANG ZHU;SHENG JIANG;SHENG JIANG;HOL POGUAN CANG ZHUNardostachys jatamansiYI LAN

V Adj Equ

144.666

V Adj Mag

172.974

Mol2 Path

/TCM_database/16.化湿药(9-9)/苍朮/Structure/Beta- Eudesmol.mol2/TCM_database/2007_3d_all/07513.mol2/TCM_database/2007_3d_all/07514.mol2/TCM_database/2007_3d_all/07515.mol2/TCM_database/4.利水渗湿药(27-27)/3.利水退黄药(5-5)/茵陈/Artemisia scoparia/structure/beta-eudesmol.mol2/TCM_database/5.理气药(22-22)/甘松/Nardostachys jatamansi/Structure/beta-eudesmol.mol2

Reference

2, 6, 660, 4150, 5501, 553130556, 660

Chi V 3 Ch

Dipole Mag

1.180981.299051.32714

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

10.173

Es Sum Ss O

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

12.1647

Kappa 2 Am

3.87022

Kappa 3 Am

2.2292

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

4.278

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

1.447

Es Sum S Ch3

6.361

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-387.04-390.296-392.287

Jurs Dpsa 3

31.056931.30533.2208

Jurs Fnsa 1

Jurs Fnsa 2

-1.01006

Jurs Fnsa 3

-0.07917-0.08021-0.08584

Jurs Fpsa 1

Jurs Fpsa 2

Jurs Fpsa 3

Jurs Pnsa 1

387.04390.296392.287

Jurs Pnsa 2

-390.932-394.221-396.231

Jurs Pnsa 3

-31.057-31.305-33.2208

Jurs Ppsa 1

Jurs Ppsa 3

Jurs Wnsa 1

149.8152.331153.889

Jurs Wnsa 2

-151.307-153.863-155.436

Jurs Wnsa 3

-12.1832-12.2182-12.8578

Jurs Wpsa 1

Jurs Wpsa 3

Num Pi Bonds

Tcm Name En

Atractylodes lanceaFragrant GanangaGAN SONGJapanese AtractylodesTwolobed Officinal MangoliaVirgate wormwood herb;Chinese Cedar;Chinese Nardostachys;Divaricate Saposhnikovia;Twolobed Officinal Mangolia ;Swordlike Atractylodes ;Fresh Common Ginger

Level1 Name

16.化湿药(9-9)4.利水渗湿药(27-27)5.理气药(22-22)

Level2 Name

3.利水退黄药(5-5)

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

7.487

Es Sum Ss Nh2

Es Sum Sss Ch

1.117

Es Sum Sss Nh

Es Sum Ssss C

-0.032

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

3.719

Admet Ext Ppb

0.556373

Drug Likeness

0.6670.714

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

1.707841.998582.05337

Shadow Xyfrac

0.628820.664630.67758

Shadow Xzfrac

0.69150.699380.70666

Shadow Yzfrac

0.689650.707690.70894

Strain Energy

1.153.764.77

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

222.198

Molecular Sasa

419.256

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

10.652410.823211.0842

Shadow Ylength

7.767218.044748.17842

Shadow Zlength

5.650445.878345.88984

Level1 Name En

dampness-resolving medicinalqi-regulating medicinal

Level2 Name En

water-draining and anti-icteric medicinal

Admet Bbb Level

Isomeric Smiles

C[C@@H]1CCC[C@]2([C@H]1C[C@@H](CC2)C(C)(C)O)CC[C@]12CCCC(=C)[C@@H]1C[C@@H](CC2)C(C)(C)O

Molecular Savol

355.179

Molecule Weight

206.41220.44222.369|222.41224.43

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-1.45629

Admet Solubility

-4.144

Canonical Smiles

CC12CCCC(=C)C1CC(CC2)C(C)(C)OCC1CCCC2(C1CC(CC2)C(C)(C)O)C

Herb Alias Names

473-15-4beta-SelinenolEudesm-4(14)-en-11-olCHEBI:10417.beta.-EudesmolUNII-6R61524P486R61524P48.beta.-Selinenol(2R,4aR,8aS)-Decahydro-8-methylene-alpha,alpha,4a-trimethyl-2-naphthylmethanol

Minimized Energy

-0.6313.9717.43

Molecular Weight

206.200220.220222.200224.210

Molecular Volume

213.34216.77

Molecular Weight

222.366222.37

Molecule Formula

C15H26O

Num Macro Chains

Molecular Formula

C15H26C15H26OC15H28OC16H28

Molecular Formula

C15H26O

Molecular Formula

C15H26OC15H28O

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Link Ingredient Id

1921.02298.0

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

-4.246

Admet Ext Hepatotoxic

-4.79953

Admet Unknown Alog P98

Molecular Surface Area

270.94

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

0.124

Admet Ext Ppb Applicability#Md

8.0102

Fda Maximum Daily Dose (Fdamdd)

0.0490.0680.1950.2100.895

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

12.0976

Admet Ext Ppb Applicability#Mdpvalue

0.999987

Molecular Fractional Polar Surface Area

0.074

Admet Ext Hepatotoxic Applicability#Md

9.2986

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.002385

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.314142

Quantitative Estimate Of Drug Likeness（Qed）

0.4830.5400.6670.717