IngredientID 10290

Cedrol

C15H26O

Relationship Network

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Herb: 12Ingredient: 1Reference: 1Target: 17Links: 30

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 10290
Core Entity Id: 14597
Source Entity Count: 1
Preferred Name: Cedrol
Name En
Pubchem Id: 65575
Smiles Canonical: C[C@H]1CC[C@H]2C(C)(C)[C@@H]3C[C@@]12CC[C@@]3(C)O
Molecular Formula: C15H26O
Molecular Weight: 222.3720
Inchikey: SVURIXNDRWRAFU-FWZIUSJTSA-N
Inchi: InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15+/m1/s1
Isomeric Smiles: C[C@@H]1CC[C@@H]2[C@]13CC[C@@]([C@H](C3)C2(C)C)(C)O
Cas Id: 77-53-2
Ob Score: 16.2345
Mol Logp: 3.6098
Num H Donors: 1
Num H Acceptors: 1
Num Rotatable Bonds: 0
Drug Likeness: 0.6640
Polar Surface Area: 20.2300
Molecular Volume: 215.7400
Alogp: 3.1570

Names

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

Name

Zinc04026398

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Α-Cedrol

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Cedrol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Cedrol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cedrol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

ZINC04026398

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Zinc04026398

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Zinc04026398

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Zinc04026398

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Α-Cedrol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

α-cedrol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

人参

Role

TCM_name

Source

TCMBank

Preferred

Name

北美圆柏;地中海柏木;人参 ;木香

Role

TCM_name

Source

TCMBank

Preferred

Name

川芎

Role

TCM_name

Source

TCMBank

Preferred

Name

BEI MEI YUAN BAI;DI ZHONG HAI BAI MU;REN SHEN;MU XIANG

Role

TCM_name2

Source

TCMBank

Preferred

Name

REN SHEN

Role

TCM_name2

Source

TCMBank

Preferred

Name

CHUAN XIONG

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Ginseng

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Red Cedar ;Mediterranean Cypress ;Ginseng ;Common AuckIandia (Costustoot)

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(+)-Cedrol

Role

alias

Source

itcmdb_public

Preferred

Name

(8R)-cedran-8-ol

Role

alias

Source

itcmdb_public

Preferred

Name

(8R)-cedran-8-ol

Role

alias

Source

HERB_v2

Preferred

Name

.alpha.-Cedrol

Role

alias

Source

itcmdb_public

Preferred

Name

77-53-2

Role

alias

Source

itcmdb_public

Preferred

Name

77-53-2

Role

alias

Source

HERB_v2

Preferred

Name

8betaH-Cedran-8-ol

Role

alias

Source

itcmdb_public

Preferred

Name

8betaH-Cedran-8-ol

Role

alias

Source

HERB_v2

Preferred

Name

Cedrol

Role

alias

Source

HERB_v2

Preferred

Name

Cedrol (natural)

Role

alias

Source

HERB_v2

Preferred

Name

Cedrol (natural)

Role

alias

Source

itcmdb_public

Preferred

Name

alpha-Cedrol

Role

alias

Source

HERB_v2

Preferred

Name

cedar camphor

Role

alias

Source

HERB_v2

Preferred

Name

cedar camphor

Role

alias

Source

itcmdb_public

Preferred

Name

8.活血化瘀药(33-33)

Role

level1_name

Source

TCMBank

Preferred

Name

blood-activating and stasis-resolving medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.活血止痛药(7-7)

Role

level2_name

Source

TCMBank

Preferred

Name

blood-activating analgesic medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Zinc04026398Α-Cedrol人参北美圆柏;地中海柏木;人参 ;木香川芎BEI MEI YUAN BAI;DI ZHONG HAI BAI MU;REN SHEN;MU XIANGREN SHENCHUAN XIONGGinsengRed Cedar ;Mediterranean Cypress ;Ginseng ;Common AuckIandia (Costustoot)(+)-Cedrol(8R)-cedran-8-ol.alpha.-Cedrol77-53-28betaH-Cedran-8-olCedrol (natural)alpha-Cedrolcedar camphor8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal1.活血止痛药(7-7)blood-activating analgesic medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

13567-37-877-53-2

Herb

HBIN015449HBIN020014HBIN048971

Npass

NPC137646NPC32222NPC90670

Tcmid

24939334843354

Tcmsp

MOL000875MOL010577

Sym Map

SMIT02353SMIT03383SMIT11604SMIT14608

Tcm Id

58326944

Pub Chem

655757076489

Tcmbank

TCMBANKIN027774TCMBANKIN040711TCMBANKIN044046TCMBANKIN055380

Etcm Ingredient

(+)-CedrolCedrolα-cedrol

Itcmdb Generated

ITX-INGREDIENT-008C052BE18FITX-INGREDIENT-01AAA19A2701ITX-INGREDIENT-2E628618A4B2ITX-INGREDIENT-3FFD1AFEDED8ITX-INGREDIENT-9486494FAF45ITX-INGREDIENT-A1D6C8287D95

Attributes

Merged source attributes and domain-specific metadata.

3.125

2.05542

2.07109

Bic

0.74941

Cic

0.875

Phi

1.97538

Sic

0.78125

Log D

3.157

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

3.157

Chi 0

11.7676

Chi 1

7.30613

Chi 2

8.3308

In Ch I

InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15+/m1/s1InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11-,12-,14-,15+/m1/s1

Mol Wt

222.372

Pmi X

82.967991.7473

Energy

74.8789.19

Sc 3 C

Sc 3 P

Smiles

C1([H])([H])[C@]([H])(C([H])([H])[H])[C@]2(C([H])([H])[C@]([H])([C@](C([H])([H])[H])(O[H])C([H])([H])C2([H])[H])C3(C([H])([H])[H])C([H])([H])[H])[C@@]3([H])C1([H])[H]O([H])[C@]1(C([H])([H])C([H])([H])[C@@]2([C@]([H])(C([H])([H])C([H])([H])[C@]2([H])C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]13[H])C([H])([H])[H]

Zagreb

100

37 Flag

Chi 3 C

2.89378

Chi 3 P

7.12227

Chi V 0

11.2148

Chi V 1

7.02973

Chi V 2

7.69939

C Count

Kappa 1

11.1111

Kappa 2

2.87109

Kappa 3

1.15346

Mol Log P

3.609800000000003

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

66.525

Chi 3 Ch

Dipole X

0.715740.8122

Dipole Y

-0.015940.10008

Dipole Z

-0.14334-0.24415

Iac Mean

1.0872

In Ch Ikey

SVURIXNDRWRAFU-FWZIUSJTSA-NSVURIXNDRWRAFU-OGMFBOKVSA-N

Is Chiral

Ob Score

16.2345404789.88350589.8835051389.884

Suppress

Tcm Name

人参北美圆柏;地中海柏木;人参 ;木香川芎

Admet Bbb

0.492

Chi V 3 C

2.42593

Chi V 3 P

6.79145

Es Sum D O

Es Sum T N

E Adj Equ

232.296

E Adj Mag

384

Hba Count

Hbd Count

Iac Total

45.6625

Jurs Rasa

0.898530.90365

Jurs Rncg

0.41536

Jurs Rncs

14.953615.5767

Jurs Rpcg

Jurs Rpcs

Jurs Rpsa

0.096340.10146

Jurs Sasa

369.6373.655

Jurs Tasa

332.099337.654

Jurs Tpsa

36.001137.5012

Num Atoms

Num Bonds

Num Rings

Shadow Xy

50.321952.1258

Shadow Xz

39.898244.4231

Shadow Yz

35.532839.3944

Shadow Nu

1.49581.61174

Tcm Name2

BEI MEI YUAN BAI;DI ZHONG HAI BAI MU;REN SHEN;MU XIANGREN SHEN

V Adj Equ

149.984

V Adj Mag

186.117

Mol2 Path

/TCM_database/2003_3d_all/1273.mol2/TCM_database/2007_3d_all/03354.mol2/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/川芎/structure/Cedrol.mol2

Reference

2, 658, 6602, 658, 660, 4980, 5497

Chi V 3 Ch

Dipole Mag

0.736780.84825

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

10.634

Es Sum Ss O

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

11.0735

Kappa 2 Am

2.85422

Kappa 3 Am

1.1453

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

Es Sum Dss C

Es Sum S Ch3

9.375

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-369.6-373.655

Jurs Dpsa 3

30.177730.5526

Jurs Fnsa 1

Jurs Fnsa 2

-0.93828

Jurs Fnsa 3

-0.08077-0.08267

Jurs Fpsa 1

Jurs Fpsa 2

Jurs Fpsa 3

Jurs Pnsa 1

369.6373.655

Jurs Pnsa 2

-346.785-350.59

Jurs Pnsa 3

-30.1777-30.5526

Jurs Ppsa 1

Jurs Ppsa 3

Jurs Wnsa 1

136.604139.618

Jurs Wnsa 2

-128.172-131

Jurs Wnsa 3

-11.276-11.2922

Jurs Wpsa 1

Jurs Wpsa 3

Num Pi Bonds

Tcm Name En

CHUAN XIONGGinsengRed Cedar ;Mediterranean Cypress ;Ginseng ;Common AuckIandia (Costustoot)

Level1 Name

8.活血化瘀药(33-33)

Level2 Name

1.活血止痛药(7-7)

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

6.412

Es Sum Ss Nh2

Es Sum Sss Ch

2.285

Es Sum Sss Nh

Es Sum Ssss C

0.541

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

3.157

Admet Ext Ppb

-0.670807

Drug Likeness

0.664

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

1.547121.56069

Shadow Xyfrac

0.632850.66684

Shadow Xzfrac

0.706870.72193

Shadow Yzfrac

0.715410.75891

Strain Energy

12.8424.51

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

388.79

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

9.188479.95872

Shadow Ylength

7.577578.96414

Shadow Zlength

6.142846.17884

Level1 Name En

blood-activating and stasis-resolving medicinal

Level2 Name En

blood-activating analgesic medicinal

Admet Bbb Level

Isomeric Smiles

C[C@@H]1CC[C@@H]2[C@]13CC[C@@]([C@H](C3)C2(C)C)(C)OC[C@@H]1CC[C@H]2[C@]13CC[C@@]([C@H](C3)C2(C)C)(C)O

Molecular Savol

327.71

Molecule Weight

222.369|222.41222.41

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-2.60816

Admet Solubility

-4.022

Canonical Smiles

CC1CCC2C13CCC(C(C3)C2(C)C)(C)O

Herb Alias Names

Cedrol(+)-Cedrol77-53-2alpha-Cedrolcedar camphor8betaH-Cedran-8-olCedrol (natural)(8R)-cedran-8-ol8-betaH-Cedran-8-ol.alpha.-Cedrol

Minimized Energy

50.3676.35

Molecular Weight

222.200

Molecular Volume

215.74

Molecular Weight

222.366222.37

Molecule Formula

C15H26O

Num Macro Chains

Molecular Formula

C15H26O

Molecular Formula

C15H26O

Molecular Formula

C15H26O

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Link Ingredient Id

2353.0

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

-4.158

Admet Ext Hepatotoxic

-1.36871

Admet Unknown Alog P98

Molecular Surface Area

260.69

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

0.134

Admet Ext Ppb Applicability#Md

6.7621

Fda Maximum Daily Dose (Fdamdd)

0.6180.632

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

10.0464

Admet Ext Ppb Applicability#Mdpvalue

Molecular Fractional Polar Surface Area

0.077

Admet Ext Hepatotoxic Applicability#Md

7.33572

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.109253

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.98348

Quantitative Estimate Of Drug Likeness（Qed）

0.664