IngredientID 13617

Cannabinol

C21H26O2

Relationship Network

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

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Trial: 1Herb: 3Ingredient: 1Reference: 1Target: 12Links: 17

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 13617
Core Entity Id: 18306
Source Entity Count: 1
Preferred Name: Cannabinol
Name En
Pubchem Id: 2543
Smiles Canonical: CCCCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2
Molecular Formula: C21H26O2
Molecular Weight: 310.4370
Inchikey: VBGLYOIFKLUMQG-UHFFFAOYSA-N
Inchi: InChI=1S/C21H26O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9-13,22H,5-8H2,1-4H3
Isomeric Smiles: CCCCCC1=CC(=C2C(=C1)OC(C3=C2C=C(C=C3)C)(C)C)O
Cas Id: 521-35-7
Ob Score: 22.0370
Mol Logp: 5.7278
Num H Donors: 1
Num H Acceptors: 2
Num Rotatable Bonds: 4
Drug Likeness: 0.7310
Polar Surface Area: 29.4600
Molecular Volume: 278.8500
Alogp: 6.2230

Names

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

Name

Cannabinol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Cannabinol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cannabinol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Cannabinol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

cannabinol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

火麻仁

Role

TCM_name

Source

TCMBank

Preferred

Name

Cannabis sativa

Role

TCM_name_en

Source

TCMBank

Preferred

Name

3-Amyl-1-hydroxy-6,6,9-trimethyl-6H-dibenzo(b,d)pyran

Role

alias

Source

itcmdb_public

Preferred

Name

3-Amyl-1-hydroxy-6,6,9-trimethyl-6H-dibenzo(b,d)pyran

Role

alias

Source

HERB_v2

Preferred

Name

3-Amyl-1-hydroxy-6,6,9-trimethyl-6H-dibenzo[b,d]pyran

Role

alias

Source

TCMBank

Preferred

Name

3-Amyl-1-hydroxy-6,9-trimethyl-6H-dibenzo[b,d]pyran

Role

alias

Source

TCMBank

Preferred

Name

3-amyl-6,6,9-trimethyl-benzo[c]chromen-1-ol

Role

alias

Source

TCMBank

Preferred

Name

5-17-04-00567 (Beilstein Handbook Reference)

Role

alias

Source

TCMBank

Preferred

Name

521-35-7

Role

alias

Source

HERB_v2

Preferred

Name

521-35-7

Role

alias

Source

itcmdb_public

Preferred

Name

521-35-7

Role

alias

Source

TCMBank

Preferred

Name

6,6,9-Trimethyl-3-pentyl-6H-benzo[c]chromen-1-ol

Role

alias

Source

HERB_v2

Preferred

Name

6,6,9-Trimethyl-3-pentyl-6H-benzo[c]chromen-1-ol

Role

alias

Source

itcmdb_public

Preferred

Name

6,6,9-Trimethyl-3-pentyl-6H-benzo[c]chromen-1-ol #

Role

alias

Source

TCMBank

Preferred

Name

6,6,9-Trimethyl-3-pentyl-6H-benzo[c]chromen-1-ol(Cannabinol)

Role

alias

Source

TCMBank

Preferred

Name

6,6,9-Trimethyl-3-pentyl-6H-dibenzo(b,d)pyran-1-ol

Role

alias

Source

itcmdb_public

Preferred

Name

6,6,9-Trimethyl-3-pentyl-6H-dibenzo(b,d)pyran-1-ol

Role

alias

Source

TCMBank

Preferred

Name

6,6,9-Trimethyl-3-pentyl-6H-dibenzo(b,d)pyran-1-ol

Role

alias

Source

HERB_v2

Preferred

Name

6,6,9-Trimethyl-3-pentyl-6H-dibenzo(b,d)pyran-1-ol. Product derived from Cannabis sativa

Role

alias

Source

TCMBank

Preferred

Name

6,6,9-trimethyl-3-pentyl-1-benzo[c]chromenol

Role

alias

Source

TCMBank

Preferred

Name

6,6,9-trimethyl-3-pentyl-benzo[c]chromen-1-ol

Role

alias

Source

TCMBank

Preferred

Name

6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol

Role

alias

Source

itcmdb_public

Preferred

Name

6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol

Role

alias

Source

HERB_v2

Preferred

Name

6,9-Trimethyl-3-pentyl-6H-dibenzo[b,d]pyran-1-ol

Role

alias

Source

TCMBank

Preferred

Name

6H-Dibenzo(b,d)pyran-1-ol, 6,6,9-trimethyl-3-pentyl-

Role

alias

Source

itcmdb_public

Preferred

Name

6H-Dibenzo(b,d)pyran-1-ol, 6,6,9-trimethyl-3-pentyl-

Role

alias

Source

HERB_v2

Preferred

Name

6H-Dibenzo[b, 6,6,9-trimethyl-3-pentyl-

Role

alias

Source

TCMBank

Preferred

Name

6H-Dibenzo[b,d]pyran-1-ol, 6,6,9-trimethyl-3-pentyl-

Role

alias

Source

TCMBank

Preferred

Name

6H-Dibenzo[b,d]pyran-1-ol, 6,6,9-trimethyl-3-pentyl- (7CI,8CI,9CI)

Role

alias

Source

TCMBank

Preferred

Name

7UYP6MC9GH

Role

alias

Source

TCMBank

Preferred

Name

AC1L1DWZ

Role

alias

Source

TCMBank

Preferred

Name

AKOS024457448

Role

alias

Source

TCMBank

Preferred

Name

BDBM50061117

Role

alias

Source

TCMBank

Preferred

Name

BRN 0237145

Role

alias

Source

TCMBank

Preferred

Name

C07580

Role

alias

Source

TCMBank

Preferred

Name

C6520_SIGMA

Role

alias

Source

TCMBank

Preferred

Name

C6888_SIGMA

Role

alias

Source

TCMBank

Preferred

Name

CAS-521-35-7

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:3360

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL74415

Role

alias

Source

TCMBank

Preferred

Name

Cannabinol (6CI)

Role

alias

Source

TCMBank

Preferred

Name

Cannabinol (CBN)

Role

alias

Source

HERB_v2

Preferred

Name

Cannabinol (CBN)

Role

alias

Source

itcmdb_public

Preferred

Name

Cannabinol 1.0 mg/ml in Methanol

Role

alias

Source

TCMBank

Preferred

Name

Cannabinol [BAN:INN]

Role

alias

Source

TCMBank

Preferred

Name

Cannabinol [INN:BAN]

Role

alias

Source

TCMBank

Preferred

Name

Cannabinol solution

Role

alias

Source

TCMBank

Preferred

Name

Cannabinol solution, 1.0 mg/mL in methanol, ampule of 1 mL, certified reference material

Role

alias

Source

TCMBank

Preferred

Name

Cannabinol solution, 1.0 mg/mL in methanol, analytical standard, for drug analysis

Role

alias

Source

TCMBank

Preferred

Name

Cannabinol, analytical standard

Role

alias

Source

TCMBank

Preferred

Name

Cannabinolo

Role

alias

Source

TCMBank

Preferred

Name

Cannabinolo [DCIT]

Role

alias

Source

itcmdb_public

Preferred

Name

Cannabinolo [DCIT]

Role

alias

Source

HERB_v2

Preferred

Name

Cannabinolo [DCIT]

Role

alias

Source

TCMBank

Preferred

Name

Cannabinolum

Role

alias

Source

TCMBank

Preferred

Name

Cannabinolum [INN-Latin]

Role

alias

Source

HERB_v2

Preferred

Name

Cannabinolum [INN-Latin]

Role

alias

Source

itcmdb_public

Preferred

Name

Cannabinolum [INN-Latin]

Role

alias

Source

TCMBank

Preferred

Name

D0U5LL

Role

alias

Source

TCMBank

Preferred

Name

DSSTox_CID_28922

Role

alias

Source

TCMBank

Preferred

Name

DSSTox_GSID_48996

Role

alias

Source

TCMBank

Preferred

Name

DSSTox_RID_83188

Role

alias

Source

TCMBank

Preferred

Name

DTXSID3048996

Role

alias

Source

TCMBank

Preferred

Name

DivK1c_000972

Role

alias

Source

TCMBank

Preferred

Name

FT-0664223

Role

alias

Source

TCMBank

Preferred

Name

GTPL740

Role

alias

Source

TCMBank

Preferred

Name

HMS503C05

Role

alias

Source

TCMBank

Preferred

Name

IDI1_000972

Role

alias

Source

TCMBank

Preferred

Name

KBio1_000972

Role

alias

Source

TCMBank

Preferred

Name

L000158

Role

alias

Source

TCMBank

Preferred

Name

LMPK02000025

Role

alias

Source

TCMBank

Preferred

Name

LMPK13120002

Role

alias

Source

TCMBank

Preferred

Name

LS-61184

Role

alias

Source

TCMBank

Preferred

Name

NCGC00168261-01

Role

alias

Source

TCMBank

Preferred

Name

NINDS_000972

Role

alias

Source

TCMBank

Preferred

Name

NSC 134455

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL121085

Role

alias

Source

TCMBank

Preferred

Name

Tox21_113486

Role

alias

Source

TCMBank

Preferred

Name

UNII-7UYP6MC9GH

Role

alias

Source

TCMBank

Preferred

Name

VBGLYOIFKLUMQG-UHFFFAOYSA-N

Role

alias

Source

TCMBank

Preferred

Name

WLN: T B666 HO IHJ CQ E5 I1 I1 M1

Role

alias

Source

TCMBank

Preferred

Name

ZINC1530833

Role

alias

Source

TCMBank

Preferred

Name

cannabinol

Role

alias

Source

TCMBank

Preferred

Name

3.泻下药(13-13)

Role

level1_name

Source

TCMBank

Preferred

Name

purgative medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.润下药(2-2)

Role

level2_name

Source

TCMBank

Preferred

Name

laxative medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

火麻仁;麻花

Role

TCM_name

Source

TCMBank

Preferred

Name

HUO MA REN;MA HUA

Role

TCM_name2

Source

TCMBank

Preferred

Name

Hemp FimbIe Seed;Hemp FimbIe

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

火麻仁Cannabis sativa3-Amyl-1-hydroxy-6,6,9-trimethyl-6H-dibenzo(b,d)pyran3-Amyl-1-hydroxy-6,6,9-trimethyl-6H-dibenzo[b,d]pyran3-Amyl-1-hydroxy-6,9-trimethyl-6H-dibenzo[b,d]pyran3-amyl-6,6,9-trimethyl-benzo[c]chromen-1-ol5-17-04-00567 (Beilstein Handbook Reference)521-35-76,6,9-Trimethyl-3-pentyl-6H-benzo[c]chromen-1-ol6,6,9-Trimethyl-3-pentyl-6H-benzo[c]chromen-1-ol #6,6,9-Trimethyl-3-pentyl-6H-benzo[c]chromen-1-ol(Cannabinol)6,6,9-Trimethyl-3-pentyl-6H-dibenzo(b,d)pyran-1-ol6,6,9-Trimethyl-3-pentyl-6H-dibenzo(b,d)pyran-1-ol. Product derived from Cannabis sativa6,6,9-trimethyl-3-pentyl-1-benzo[c]chromenol6,6,9-trimethyl-3-pentyl-benzo[c]chromen-1-ol6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol6,9-Trimethyl-3-pentyl-6H-dibenzo[b,d]pyran-1-ol6H-Dibenzo(b,d)pyran-1-ol, 6,6,9-trimethyl-3-pentyl-6H-Dibenzo[b, 6,6,9-trimethyl-3-pentyl-6H-Dibenzo[b,d]pyran-1-ol, 6,6,9-trimethyl-3-pentyl-6H-Dibenzo[b,d]pyran-1-ol, 6,6,9-trimethyl-3-pentyl- (7CI,8CI,9CI)7UYP6MC9GHAC1L1DWZAKOS024457448BDBM50061117BRN 0237145C07580C6520_SIGMAC6888_SIGMACAS-521-35-7CHEBI:3360CHEMBL74415Cannabinol (6CI)Cannabinol (CBN)Cannabinol 1.0 mg/ml in MethanolCannabinol [BAN:INN]Cannabinol [INN:BAN]Cannabinol solutionCannabinol solution, 1.0 mg/mL in methanol, ampule of 1 mL, certified reference materialCannabinol solution, 1.0 mg/mL in methanol, analytical standard, for drug analysisCannabinol, analytical standardCannabinoloCannabinolo [DCIT]CannabinolumCannabinolum [INN-Latin]D0U5LLDSSTox_CID_28922DSSTox_GSID_48996DSSTox_RID_83188DTXSID3048996DivK1c_000972FT-0664223GTPL740HMS503C05IDI1_000972KBio1_000972L000158LMPK02000025LMPK13120002LS-61184NCGC00168261-01NINDS_000972NSC 134455SCHEMBL121085Tox21_113486UNII-7UYP6MC9GHVBGLYOIFKLUMQG-UHFFFAOYSA-NWLN: T B666 HO IHJ CQ E5 I1 I1 M1ZINC15308333.泻下药(13-13)purgative medicinal2.润下药(2-2)laxative medicinal火麻仁;麻花HUO MA REN;MA HUAHemp FimbIe Seed;Hemp FimbIe

Cross References

Trusted external identifiers retained for this final record.

Cas

521-35-7

Herb

HBIN019571

Npass

NPC16577

Tcmid

3082

Tcmsp

MOL005028

Sym Map

SMIT06849SMIT14569

Tcm Id

142381423916463164645960

Pub Chem

2543

Tcmbank

TCMBANKIN036806TCMBANKIN055330

Etcm Ingredient

Cannabinol

Itcmdb Generated

ITX-INGREDIENT-AB7A8753AA35ITX-INGREDIENT-D7595C2A10BC

Attributes

Merged source attributes and domain-specific metadata.

3.70813

2.05491

2.09871

Bic

0.74848

Cic

0.81542

Phi

4.30573

Sic

0.81973

Log D

6.223

Sc 0

Sc 1

Sc 2

Alog P

6.223

Chi 0

16.6125

Chi 1

10.9199

Chi 2

10.5292

In Ch I

InChI=1S/C21H26O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9-13,22H,5-8H2,1-4H3

Mol Wt

310.4370000000001

Pmi X

131.779

Cas Id

521-35-7

Energy

36.4

Sc 3 C

Sc 3 P

Smiles

c1([H])c(C([H])([H])[H])c([H])c(c(c(O[H])c([H])c(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])c2[H])c2OC3(C([H])([H])[H])C([H])([H])[H])c3c1[H]

Zagreb

124

37 Flag

Chi 3 C

2.31069

Chi 3 P

8.20679

Chi V 0

14.5706

Chi V 1

8.58524

Chi V 2

7.10659

C Count

Kappa 1

17.8112

Kappa 2

7.08692

Kappa 3

3.66513

Mol Log P

5.727820000000007

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

95.448

Chi 3 Ch

Dipole X

1.64411

Dipole Y

1.11245

Dipole Z

0.07967

Iac Mean

1.19736

In Ch Ikey

VBGLYOIFKLUMQG-UHFFFAOYSA-N

Is Chiral

Ob Score

22.03722.03738222.03738201

Suppress

Tcm Name

火麻仁

Admet Bbb

1.299

Chi V 3 C

1.27307

Chi V 3 P

4.6683

Es Sum D O

Es Sum T N

E Adj Equ

327.965

E Adj Mag

459.5

Hba Count

Hbd Count

Iac Total

58.6707

Jurs Rasa

0.91215

Jurs Rncg

0.26141

Jurs Rncs

9.69119

Jurs Rpcg

0.30967

Jurs Rpcs

Jurs Rpsa

0.08784

Jurs Sasa

526.924

Jurs Tasa

480.637

Jurs Tpsa

46.2871

Num Atoms

Num Bonds

Num Rings

Shadow Xy

88.8017

Shadow Xz

57.6845

Shadow Yz

33.5175

Shadow Nu

2.93519

Tcm Name2

HUO MA REN;MA HUA

V Adj Equ

238.776

V Adj Mag

282.193

Mol2 Path

/TCM_database/3.泻下药(13-13)/2.润下药(2-2)/火麻仁/Structures/cannabinol.mol2

Reference

1, 5, 6, 661

Chi V 3 Ch

Dipole Mag

1.9867

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

10.621

Es Sum Ss O

6.253

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

16.226

Kappa 2 Am

6.10329

Kappa 3 Am

3.05984

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

10.377

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

6.539

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

Es Sum S Ch3

8.461

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-489.729

Jurs Dpsa 3

38.1138

Jurs Fnsa 1

0.9647

Jurs Fnsa 2

-1.32902

Jurs Fnsa 3

-0.06977

Jurs Fpsa 1

0.03529

Jurs Fpsa 2

0.0108

Jurs Fpsa 3

0.00257

Jurs Pnsa 1

508.327

Jurs Pnsa 2

-700.289

Jurs Pnsa 3

-36.7583

Jurs Ppsa 1

18.5975

Jurs Ppsa 3

1.35549

Jurs Wnsa 1

267.85

Jurs Wnsa 2

-368.999

Jurs Wnsa 3

-19.3688

Jurs Wpsa 1

9.79948

Jurs Wpsa 3

0.71424

Num Pi Bonds

Tcm Name En

Cannabis sativa

Level1 Name

3.泻下药(13-13)

Level2 Name

2.润下药(2-2)

Admet Psa 2 D

29.745

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

4.547

Es Sum Ss Nh2

Es Sum Sss Ch

Es Sum Sss Nh

Es Sum Ssss C

-0.385

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

6.223

Admet Ext Ppb

7.92167

Drug Likeness

0.731

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

3.30499

Shadow Xyfrac

0.55566

Shadow Xzfrac

0.57751

Shadow Yzfrac

0.6156

Strain Energy

29.56

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

310.193

Molecular Sasa

538.738

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

17.1224

Shadow Ylength

9.33347

Shadow Zlength

5.83348

Level1 Name En

purgative medicinal

Level2 Name En

laxative medicinal

Admet Bbb Level

Isomeric Smiles

CCCCCC1=CC(=C2C(=C1)OC(C3=C2C=C(C=C3)C)(C)C)O

Molecular Savol

467.026

Molecule Weight

310.47

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

0.091572

Admet Solubility

-6.546

Canonical Smiles

CCCCCC1=CC(=C2C(=C1)OC(C3=C2C=C(C=C3)C)(C)C)O

Herb Alias Names

521-35-7Cannabinolo [DCIT]Cannabinolum [INN-Latin]6,6,9-Trimethyl-3-pentyl-6H-benzo[c]chromen-1-ol6,6,9-Trimethyl-3-pentyl-6H-dibenzo(b,d)pyran-1-olCannabinol (CBN)3-Amyl-1-hydroxy-6,6,9-trimethyl-6H-dibenzo(b,d)pyran6H-Dibenzo(b,d)pyran-1-ol, 6,6,9-trimethyl-3-pentyl-6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol

Minimized Energy

6.84

Molecular Weight

310.190

Molecular Volume

278.85

Molecular Weight

310.43

Molecule Formula

C21H26O2

Num Macro Chains

Molecular Formula

C21H26O2

Molecular Formula

C21H26O2

Molecular Formula

C21H26O2

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Link Ingredient Id

6849.0

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

58.1836

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-6.766

Admet Ext Hepatotoxic

-1.81912

Admet Unknown Alog P98

Molecular Surface Area

344.16

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

29.46

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.107

Admet Ext Ppb Applicability#Md

11.7595

Fda Maximum Daily Dose (Fdamdd)

0.631

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

16.1067

Admet Ext Ppb Applicability#Mdpvalue

0.156236

Molecular Fractional Polar Surface Area

0.085

Admet Ext Hepatotoxic Applicability#Md

10.3584

Admet Ext Cyp2 D6 Applicability#Mdpvalue

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.038843

Quantitative Estimate Of Drug Likeness（Qed）

0.731