IngredientID 29174

Patchouli alcohol

C15H26O

Relationship Network

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Herb: 12Ingredient: 1Reference: 1Target: 10Links: 23

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 29174
Core Entity Id: 35614
Source Entity Count: 1
Preferred Name: Patchouli alcohol
Name En
Pubchem Id: 102004528
Smiles Canonical: C[C@H]1CC[C@@]2(O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@H]1C3
Molecular Formula: C15H26O
Molecular Weight: 222.3720
Inchikey: GGHMUJBZYLPWFD-CUZKYEQNSA-N
Inchi: InChI=1S/C15H26O/c1-10-5-8-15(16)13(2,3)11-6-7-14(15,4)12(10)9-11/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15+/m0/s1
Isomeric Smiles: C[C@H]1CC[C@@]2([C@@]3([C@H]1C[C@H](C2(C)C)CC3)C)O
Cas Id: 5986-55-0
Ob Score: 101.9647
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: 215.0600
Alogp: 3.4270

Names

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

Name

Patchouli Alcohol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Patchouli alcohol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Patchouli alcohol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

patchouli alcohol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

patchouli alcohol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

甘松

Role

TCM_name

Source

TCMBank

Preferred

Name

Nardostachys chinensis

Role

TCM_name2

Source

TCMBank

Preferred

Name

GAN SONG

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(-)-patchouli alcohol

Role

alias

Source

HERB_v2

Preferred

Name

(-)-patchouli alcohol

Role

alias

Source

itcmdb_public

Preferred

Name

(-)-patchoulol

Role

alias

Source

itcmdb_public

Preferred

Name

5986-55-0

Role

alias

Source

HERB_v2

Preferred

Name

5986-55-0

Role

alias

Source

itcmdb_public

Preferred

Name

HHH8CPR1M2

Role

alias

Source

HERB_v2

Preferred

Name

HHH8CPR1M2

Role

alias

Source

itcmdb_public

Preferred

Name

Patchoulic alcohol

Role

alias

Source

HERB_v2

Preferred

Name

Patchoulic alcohol

Role

alias

Source

itcmdb_public

Preferred

Name

Patchoulol

Role

alias

Source

HERB_v2

Preferred

Name

patchoulanol

Role

alias

Source

HERB_v2

Preferred

Name

patchoulanol

Role

alias

Source

itcmdb_public

Preferred

Name

patchouli camphor

Role

alias

Source

HERB_v2

Preferred

Name

patchouli camphor

Role

alias

Source

itcmdb_public

Preferred

Name

solid

Role

alias

Source

HERB_v2

Preferred

Name

solid

Role

alias

Source

itcmdb_public

Preferred

Name

5.理气药(22-22)

Role

level1_name

Source

TCMBank

Preferred

Name

qi-regulating medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

长毛含笑;广藿香;黄缅桂

Role

TCM_name

Source

TCMBank

Preferred

Name

CHANG MAO HAN XIAO;GUANG HUO XIANG;HUANG MIAN GUI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Longhairy Michelia* ;CabIin PatchouIi;Champac MicheIia

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

甘松Nardostachys chinensisGAN SONG(-)-patchouli alcohol(-)-patchoulol5986-55-0HHH8CPR1M2Patchoulic alcoholPatchoulolpatchoulanolpatchouli camphorsolid5.理气药(22-22)qi-regulating medicinal长毛含笑;广藿香;黄缅桂CHANG MAO HAN XIAO;GUANG HUO XIANG;HUANG MIAN GUILonghairy Michelia* ;CabIin PatchouIi;Champac MicheIia

Cross References

Trusted external identifiers retained for this final record.

Cas

5986-55-0

Herb

HBIN038919

Npass

NPC20306

Tcmid

1669923717

Tcmsp

MOL000695

Sym Map

SMIT00067SMIT17115

Tcm Id

2014

Pub Chem

1020045281095517414615929730806224423845219036325781643258598071412

Tcmbank

TCMBANKIN040305TCMBANKIN051450TCMBANKIN060520

Etcm Ingredient

patchouli alcohol

Itcmdb Generated

ITX-INGREDIENT-8602B7AFCA4EITX-INGREDIENT-AEE3143653A3ITX-INGREDIENT-E1AC23DF7B17

Attributes

Merged source attributes and domain-specific metadata.

3.25

2.11458

2.13408

Bic

0.77939

Cic

0.75

Phi

1.97538

Sic

0.8125

Log D

3.427

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

3.427

Chi 0

11.7676

Chi 1

7.32813

Chi 2

8.06501

In Ch I

InChI=1S/C15H26O/c1-10-5-8-15(16)13(2,3)11-6-7-14(15,4)12(10)9-11/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15+/m0/s1

Mol Wt

222.372

Pmi X

95.2489

Cas Id

5986-55-0

Energy

193.18

Sc 3 C

Sc 3 P

Smiles

[C@]12(O[H])[C@@](C([H])([H])[H])(C([H])([H])C3([H])[H])[C@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])[C@]3([H])C2(C([H])([H])[H])C([H])([H])[H]

Zagreb

100

37 Flag

Chi 3 C

2.51948

Chi 3 P

7.85878

Chi V 0

11.2148

Chi V 1

7.05174

Chi V 2

7.59318

C Count

Kappa 1

11.1111

Kappa 2

2.87109

Kappa 3

1.01919

Mol Log P

3.609800000000003

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

66.218

Chi 3 Ch

Dipole X

0.1625

Dipole Y

-0.27021

Dipole Z

0.07023

Iac Mean

1.0872

In Ch Ikey

GGHMUJBZYLPWFD-CUZKYEQNSA-N

Is Chiral

Ob Score

101.9647362101.965

Suppress

Tcm Name

甘松

Admet Bbb

0.576

Chi V 3 C

2.25494

Chi V 3 P

7.0487

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

0.91877

Jurs Rncg

0.414

Jurs Rncs

12.1544

Jurs Rpcg

Jurs Rpcs

Jurs Rpsa

0.08122

Jurs Sasa

361.457

Jurs Tasa

332.099

Jurs Tpsa

29.358

Num Atoms

Num Bonds

Num Rings

Shadow Xy

49.2329

Shadow Xz

44.675

Shadow Yz

38.6609

Shadow Nu

1.31616

Tcm Name2

Nardostachys chinensis

V Adj Equ

149.984

V Adj Mag

186.117

Mol2 Path

/TCM_database/5.理气药(22-22)/甘松/Nardostachys chinensis/Structures/patchouli alcohol.mol2

Reference

2505658

Chi V 3 Ch

Dipole Mag

0.32303

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

11.296

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

1.01188

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

9.426

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-361.457

Jurs Dpsa 3

27.914

Jurs Fnsa 1

Jurs Fnsa 2

-0.93865

Jurs Fnsa 3

-0.07723

Jurs Fpsa 1

Jurs Fpsa 2

Jurs Fpsa 3

Jurs Pnsa 1

361.457

Jurs Pnsa 2

-339.279

Jurs Pnsa 3

-27.914

Jurs Ppsa 1

Jurs Ppsa 3

Jurs Wnsa 1

130.651

Jurs Wnsa 2

-122.635

Jurs Wnsa 3

-10.0897

Jurs Wpsa 1

Jurs Wpsa 3

Num Pi Bonds

Tcm Name En

GAN SONG

Level1 Name

5.理气药(22-22)

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

6.228

Es Sum Ss Nh2

Es Sum Sss Ch

2.355

Es Sum Sss Nh

Es Sum Ssss C

-0.058

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

3.427

Admet Ext Ppb

0.773718

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

1.59155

Shadow Xyfrac

0.65025

Shadow Xzfrac

0.60368

Shadow Yzfrac

0.67206

Strain Energy

143.74

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

9.86921

Shadow Ylength

7.67164

Shadow Zlength

7.49845

Level1 Name En

qi-regulating medicinal

Admet Bbb Level

Isomeric Smiles

C[C@H]1CC[C@@]2([C@@]3([C@H]1C[C@H](C2(C)C)CC3)C)O

Molecular Savol

327.71

Molecule Weight

222.41

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-3.49958

Admet Solubility

-4.233

Canonical Smiles

CC1CCC2(C(C3CCC2(C1C3)C)(C)C)O

Herb Alias Names

5986-55-0Patchoulolpatchouli camphorPatchoulic alcoholpatchoulanol(-)-patchoulol(-)-patchouli alcoholHHH8CPR1M2solid

Minimized Energy

49.44

Molecular Weight

222.200

Molecular Volume

215.06

Molecular Weight

222.366

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

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

-4.008

Admet Ext Hepatotoxic

-3.18924

Admet Unknown Alog P98

Molecular Surface Area

257.58

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

6.74011

Fda Maximum Daily Dose (Fdamdd)

0.772

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

10.0003

Admet Ext Ppb Applicability#Mdpvalue

Molecular Fractional Polar Surface Area

0.078

Admet Ext Hepatotoxic Applicability#Md

7.33086

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.116886

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.983763

Quantitative Estimate Of Drug Likeness（Qed）

0.664