IngredientID 12355

Colubrine,beta

C22H24N2O3

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Herb: 2Ingredient: 1Target: 12Links: 14

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 12355
Core Entity Id: 16902
Source Entity Count: 1
Preferred Name: Colubrine,beta
Name En
Pubchem Id: 10512
Smiles Canonical: COC1=CC2=C(C=C1)N3C4C25CCN6C5CC7C4C(CC3=O)OCC=C7C6
Molecular Formula: C22H24N2O3
Molecular Weight: 364.4450
Inchikey: ZTHVHELPCLGXHF-JPPAUQSISA-N
Inchi: InChI=1S/C22H24N2O3/c1-26-13-2-3-16-15(8-13)22-5-6-23-11-12-4-7-27-17-10-19(25)24(16)21(22)20(17)14(12)9-18(22)23/h2-4,8,14,17-18,20-21H,5-7,9-11H2,1H3/t14-,17-,18-,20-,21-,22+/m0/s1
Isomeric Smiles: COC1=CC2=C(C=C1)N3[C@@H]4[C@]25CCN6[C@H]5C[C@@H]7[C@H]4[C@H](CC3=O)OCC=C7C6
Cas Id: 509-36-4
Ob Score: 11.3928
Mol Logp: 2.1011
Num H Donors: 0
Num H Acceptors: 4
Num Rotatable Bonds: 1
Drug Likeness: 0.7160
Polar Surface Area: 42.0100
Molecular Volume: 291.5400
Alogp: 1.1290

Names

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

Name

Colubrine, Beta

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Beta-Colubrine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Beta-colubrine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Beta-colubrine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

COLUBRINE, BETA

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Colubrine, Beta

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Colubrine,beta

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Colubrine,beta

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

beta-Colubrine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

beta-colubrine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

马钱子

Role

TCM_name

Source

TCMBank

Preferred

Name

MA QIAN ZI

Role

TCM_name_en

Source

TCMBank

Preferred

Name

.beta.-Colubrine

Role

alias

Source

itcmdb_public

Preferred

Name

2-Methoxy strychnine

Role

alias

Source

HERB_v2

Preferred

Name

2-Methoxy strychnine

Role

alias

Source

itcmdb_public

Preferred

Name

2-Methoxy-strychnine

Role

alias

Source

TCMBank

Preferred

Name

2-Methoxystrychnidin-10-one

Role

alias

Source

itcmdb_public

Preferred

Name

2-Methoxystrychnidin-10-one

Role

alias

Source

TCMBank

Preferred

Name

2-Methoxystrychnidin-10-one

Role

alias

Source

HERB_v2

Preferred

Name

509-36-4

Role

alias

Source

itcmdb_public

Preferred

Name

509-36-4

Role

alias

Source

HERB_v2

Preferred

Name

509-36-4

Role

alias

Source

TCMBank

Preferred

Name

AC1L1VD1

Role

alias

Source

TCMBank

Preferred

Name

COLUBRINE, BETA

Role

alias

Source

itcmdb_public

Preferred

Name

COLUBRINE, BETA

Role

alias

Source

HERB_v2

Preferred

Name

COLUBRINE, BETA

Role

alias

Source

TCMBank

Preferred

Name

LS-54722

Role

alias

Source

TCMBank

Preferred

Name

MLS002693787

Role

alias

Source

TCMBank

Preferred

Name

NCI60_041585

Role

alias

Source

TCMBank

Preferred

Name

NSC72862

Role

alias

Source

TCMBank

Preferred

Name

PEK2HDB6QQ

Role

alias

Source

itcmdb_public

Preferred

Name

PEK2HDB6QQ

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL3373354

Role

alias

Source

TCMBank

Preferred

Name

SMR001559728

Role

alias

Source

TCMBank

Preferred

Name

Strychnidin-10-one, 2-methoxy-

Role

alias

Source

TCMBank

Preferred

Name

Strychnine, 2-methoxy-

Role

alias

Source

itcmdb_public

Preferred

Name

Strychnine, 2-methoxy-

Role

alias

Source

HERB_v2

Preferred

Name

Strychnine, 2-methoxy-

Role

alias

Source

TCMBank

Preferred

Name

UNII-PEK2HDB6QQ

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-PEK2HDB6QQ

Role

alias

Source

HERB_v2

Preferred

Name

beta-COLUBRINE

Role

alias

Source

HERB_v2

Preferred

Name

beta-colubrine

Role

alias

Source

TCMBank

Preferred

Name

β-colubrine

Role

alias

Source

TCMBank

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

3.活血疗伤药(9-9)

Role

level2_name

Source

TCMBank

Preferred

Name

blood-activating trauma-curing medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Colubrine, BetaBeta-Colubrine马钱子MA QIAN ZI.beta.-Colubrine2-Methoxy strychnine2-Methoxy-strychnine2-Methoxystrychnidin-10-one509-36-4AC1L1VD1LS-54722MLS002693787NCI60_041585NSC72862PEK2HDB6QQSCHEMBL3373354SMR001559728Strychnidin-10-one, 2-methoxy-Strychnine, 2-methoxy-UNII-PEK2HDB6QQβ-colubrine8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal3.活血疗伤药(9-9)blood-activating trauma-curing medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

509-36-4

Herb

HBIN018027HBIN021287

Npass

NPC138830NPC142809

Tcmid

278493931

Tcmsp

MOL003429MOL003431

Sym Map

SMIT05500SMIT05502SMIT14732SMIT19046

Tcm Id

6305

Pub Chem

10512251890

Tcmbank

TCMBANKIN027569TCMBANKIN038039

Etcm Ingredient

beta-Colubrine

Itcmdb Generated

ITX-INGREDIENT-2D71A0C56381

Attributes

Merged source attributes and domain-specific metadata.

4.28248

1.48492

1.54061

Bic

0.81603

Cic

0.4724

Phi

2.72792

Sic

0.90064

Log D

0.684

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

1.129

Chi 0

17.9135

Chi 1

13.2195

Chi 2

12.8551

In Ch I

InChI=1S/C22H24N2O3/c1-26-13-2-3-16-15(8-13)22-5-6-23-11-12-4-7-27-17-10-19(25)24(16)21(22)20(17)14(12)9-18(22)23/h2-4,8,14,17-18,20-21H,5-7,9-11H2,1H3/t14-,17-,18-,20-,21-,22+/m0/s1

Mol Wt

364.4450000000002

Pmi X

219.669

Cas Id

509-36-4

Energy

169.06

Sc 3 C

Sc 3 P

Smiles

COC1=CC2=C(C=C1)N3C4C25CCN6C5CC7C4C(CC3=O)OCC=C7C6c1(OC([H])([H])[H])c([H])c([C@]23[C@](N4C([H])([H])C2([H])[H])([H])C([H])([H])[C@@]([H])(C(=C5[H])C4([H])[H])[C@]([H])([C@@]([H])(C([H])([H])C6=O)OC5([H])[H])[C@@]3([H])N67)c7c([H])c1[H]

Zagreb

174

37 Flag

Chi 3 C

2.21591

Chi 3 P

12.6891

Chi V 0

15.558

Chi V 1

10.2733

Chi V 2

9.14279

C Count

Kappa 1

16.7603

Kappa 2

5.5727

Kappa 3

1.89067

Mol Log P

2.1011

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

100.97

Chi 3 Ch

Dipole X

-3.45496

Dipole Y

2.13503

Dipole Z

0.27043

Iac Mean

1.45867

In Ch Ikey

ZTHVHELPCLGXHF-JPPAUQSISA-N

Is Chiral

Ob Score

11.3927875811.39278811.3937.9815088597.9815097.982

Suppress

Tcm Name

马钱子

Admet Bbb

-0.468

Chi V 3 C

1.47712

Chi V 3 P

8.51669

Es Sum D O

13.298

Es Sum T N

E Adj Equ

507.877

E Adj Mag

729.528

Hba Count

Hbd Count

Iac Total

74.3922

Jurs Rasa

0.80661

Jurs Rncg

0.20185

Jurs Rncs

2.42229

Jurs Rpcg

0.31521

Jurs Rpcs

2.74073

Jurs Rpsa

0.19338

Jurs Sasa

481.789

Jurs Tasa

388.616

Jurs Tpsa

93.1729

Num Atoms

Num Bonds

Num Rings

Shadow Xy

82.3735

Shadow Xz

54.2127

Shadow Yz

44.0502

Shadow Nu

1.8352

V Adj Equ

319.486

V Adj Mag

398.93

Mol2 Path

/TCM_database/8.活血化瘀药(33-33)/3.活血疗伤药(9-9)/马钱子/structure/beta-colubrine.mol2

Reference

2, 542

Chi V 3 Ch

Dipole Mag

4.0704

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

Es Sum Ss O

11.852

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

15.2579

Kappa 2 Am

4.82725

Kappa 3 Am

1.58728

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

6.364

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

3.387

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

2.323

Es Sum Dss C

1.809

Es Sum S Ch3

1.733

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

4.862

Jurs Dpsa 1

-97.2789

Jurs Dpsa 3

43.0639

Jurs Fnsa 1

0.60095

Jurs Fnsa 2

-1.11116

Jurs Fnsa 3

-0.06732

Jurs Fpsa 1

0.39904

Jurs Fpsa 2

0.28038

Jurs Fpsa 3

0.02206

Jurs Pnsa 1

289.534

Jurs Pnsa 2

-535.343

Jurs Pnsa 3

-32.4329

Jurs Ppsa 1

192.255

Jurs Ppsa 3

10.631

Jurs Wnsa 1

139.494

Jurs Wnsa 2

-257.922

Jurs Wnsa 3

-15.6258

Jurs Wpsa 1

92.6262

Jurs Wpsa 3

5.12188

Num Pi Bonds

Tcm Name En

MA QIAN ZI

Level1 Name

8.活血化瘀药(33-33)

Level2 Name

3.活血疗伤药(9-9)

Admet Psa 2 D

41.866

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

5.75

Es Sum Ss Nh2

Es Sum Sss Ch

1.827

Es Sum Sss Nh

Es Sum Ssss C

0.04

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

1.129

Admet Ext Ppb

-5.61737

Drug Likeness

0.716

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

2.83953

Shadow Xyfrac

0.66781

Shadow Xzfrac

0.60615

Shadow Yzfrac

0.65539

Strain Energy

76.79

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

364.179

Molecular Sasa

517.139

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

12.8115

Shadow Ylength

9.62782

Shadow Zlength

6.98099

Level1 Name En

blood-activating and stasis-resolving medicinal

Level2 Name En

blood-activating trauma-curing medicinal

Admet Bbb Level

Isomeric Smiles

COC1=CC2=C(C=C1)N3[C@@H]4[C@]25CCN6[C@H]5C[C@@H]7[C@H]4[C@H](CC3=O)OCC=C7C6

Molecular Savol

450.169

Molecule Weight

364.48394.56

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-5.35401

Admet Solubility

-4.019

Canonical Smiles

COC1=CC2=C(C=C1)N3C4C25CCN6C5CC7C4C(CC3=O)OCC=C7C6

Herb Alias Names

COLUBRINE, BETA2-Methoxystrychnidin-10-one509-36-4Strychnine, 2-methoxy-.beta.-Colubrine2-Methoxy strychnine2-Methoxy-strychninePEK2HDB6QQUNII-PEK2HDB6QQ

Minimized Energy

92.27

Molecular Weight

364.180

Molecular Volume

291.54

Molecular Weight

364.438364.44

Num Macro Chains

Molecular Formula

C22H24N2O3

Molecular Formula

C22H24N2O3

Molecular Formula

C22H24N2O3

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Link Ingredient Id

5502.0

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

45.8022

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-1.796

Admet Ext Hepatotoxic

-8.99351

Admet Unknown Alog P98

Molecular Surface Area

327.72

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

42.01

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.088

Admet Ext Ppb Applicability#Md

15.1715

Fda Maximum Daily Dose (Fdamdd)

0.953

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

15.855

Admet Ext Ppb Applicability#Mdpvalue

Molecular Fractional Polar Surface Area

0.128

Admet Ext Hepatotoxic Applicability#Md

13.0057

Admet Ext Cyp2 D6 Applicability#Mdpvalue

Admet Ext Hepatotoxic Applicability#Mdpvalue

2e-06

Quantitative Estimate Of Drug Likeness（Qed）

0.716