IngredientID 17478

Stock1n-14407

C21H25NO4

Relationship Network

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

Click a node to open it in a new tab

Experiment: 1Herb: 12Ingredient: 1Reference: 1Target: 12Links: 26

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 17478
Core Entity Id: 22596
Source Entity Count: 1
Preferred Name: Stock1n-14407
Name En
Pubchem Id: 5417
Smiles Canonical: COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c(OC)c3CN1CC2
Molecular Formula: C21H25NO4
Molecular Weight: 355.4340
Inchikey: AEQDJSLRWYMAQI-QGZVFWFLSA-N
Inchi: InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3
Isomeric Smiles: COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)OC
Cas Id
Ob Score: 22.0267
Mol Logp: 3.3765
Num H Donors: 0
Num H Acceptors: 5
Num Rotatable Bonds: 4
Drug Likeness: 0.8410
Polar Surface Area: 40.1500
Molecular Volume: 297.3800
Alogp: 3.5990

Names

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

Name

Dl-tetrahydropalmatine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Dl-tetrahydropalmatine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Stock1N-14407

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Stock1n-14407

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Stock1n-14407

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Tetrahydropalmatine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Tetrahydropalmatine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Tetrahydropalmatine?

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Tetrahydropalmatine?

Role

preferred

Source

TCMBank

Preferred

Yes

Name

dl-tetrahydropalmatine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

dl-tetrahydropalmatine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

延胡索

Role

TCM_name

Source

TCMBank

Preferred

Name

YAN HU SUO

Role

TCM_name2

Source

TCMBank

Preferred

Name

YAN HU SUO

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(+)-(R)-Tetrahydropalmatine

Role

alias

Source

itcmdb_public

Preferred

Name

(+)-(R)-Tetrahydropalmatine

Role

alias

Source

HERB_v2

Preferred

Name

(+)-Corydalis B

Role

alias

Source

HERB_v2

Preferred

Name

(+)-Tetrahydropalmatine

Role

alias

Source

itcmdb_public

Preferred

Name

(-)-Corydalis

Role

alias

Source

TCMBank

Preferred

Name

(13aR)-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline

Role

alias

Source

TCMBank

Preferred

Name

(13aS)-2,3,9,10-tetramethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline

Role

alias

Source

TCMBank

Preferred

Name

(13aS)-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline

Role

alias

Source

TCMBank

Preferred

Name

(S)-5,8,13,13a-Tetrahydro-2,3,9,10-tetramethoxy-6H-dibenzo(a,g)quinolizine

Role

alias

Source

TCMBank

Preferred

Name

(S)-Tetrahydropalmatine

Role

alias

Source

TCMBank

Preferred

Name

024T857

Role

alias

Source

TCMBank

Preferred

Name

10097-84-4

Role

alias

Source

itcmdb_public

Preferred

Name

10097-84-4

Role

alias

Source

HERB_v2

Preferred

Name

13a-alpha-Berbine, 2,3,9,10-tetramethoxy-

Role

alias

Source

TCMBank

Preferred

Name

13a.beta.-Berbine,3,9,10-tetramethoxy-, hydrochloride

Role

alias

Source

TCMBank

Preferred

Name

2,3,9,10-Tetramethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline hydrochloride

Role

alias

Source

TCMBank

Preferred

Name

2,3,9,10-Tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinoline hydrochloride

Role

alias

Source

TCMBank

Preferred

Name

2,3,9,10-Tetramethoxyberbine hydrochloride

Role

alias

Source

TCMBank

Preferred

Name

2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline hydrochloride

Role

alias

Source

TCMBank

Preferred

Name

2-(2,3-Dimethoxy-benzyl)-1-ethyl-6,7-dimethoxy-1,2,3,4-tetrahydro-isoquinoline

Role

alias

Source

TCMBank

Preferred

Name

2506-20-9

Role

alias

Source

TCMBank

Preferred

Name

2934-97-6

Role

alias

Source

itcmdb_public

Preferred

Name

2934-97-6

Role

alias

Source

HERB_v2

Preferred

Name

3,4,10,11-tetramethoxy-7,8,12b,13-tetrahydro-5H-6000000-azatetraphene hydrochloride

Role

alias

Source

TCMBank

Preferred

Name

3520-14-7

Role

alias

Source

itcmdb_public

Preferred

Name

3520-14-7

Role

alias

Source

HERB_v2

Preferred

Name

483-14-7

Role

alias

Source

TCMBank

Preferred

Name

4880-82-4 (HCL)

Role

alias

Source

TCMBank

Preferred

Name

5,8,13,13a(S)-Tetrahydro-2,3,9,10-tetramethoxy-6H-dibenzo[a,g]quinolizine

Role

alias

Source

TCMBank

Preferred

Name

5,8,13,13a-Tetrahydro-2,3,9,10-tetramethoxy-6H-dibenzo(a,g)quinolizine

Role

alias

Source

TCMBank

Preferred

Name

6024-85-7

Role

alias

Source

TCMBank

Preferred

Name

6H-Dibenzo(a,g)quinolizine, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-

Role

alias

Source

TCMBank

Preferred

Name

6H-Dibenzo(a,g)quinolizine, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-, (S)-

Role

alias

Source

TCMBank

Preferred

Name

6H-Dibenzo[a, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-, hydrochloride

Role

alias

Source

TCMBank

Preferred

Name

6H-Dibenzo[a, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-, hydrochloride, (R)-

Role

alias

Source

TCMBank

Preferred

Name

6H-Dibenzo[a,g]quinolizine, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-

Role

alias

Source

HERB_v2

Preferred

Name

6H-Dibenzo[a,g]quinolizine, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-

Role

alias

Source

itcmdb_public

Preferred

Name

6H-dibenzo[a,g]quinolizine, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-, (13aS)-

Role

alias

Source

TCMBank

Preferred

Name

84-38-8

Role

alias

Source

TCMBank

Preferred

Name

A832652

Role

alias

Source

TCMBank

Preferred

Name

AC-8031

Role

alias

Source

TCMBank

Preferred

Name

AC1O7ERI

Role

alias

Source

TCMBank

Preferred

Name

AC1Q3C4E

Role

alias

Source

TCMBank

Preferred

Name

AIDS002241

Role

alias

Source

TCMBank

Preferred

Name

AK310574

Role

alias

Source

TCMBank

Preferred

Name

AKOS024399264

Role

alias

Source

TCMBank

Preferred

Name

Ambotz6024-85-7

Role

alias

Source

TCMBank

Preferred

Name

BB_NC-1018

Role

alias

Source

TCMBank

Preferred

Name

Berbine, 2,3,9,10-tetramethoxy- (8CI)

Role

alias

Source

TCMBank

Preferred

Name

Berbine,3,9,10-tetramethoxy-, hydrochloride

Role

alias

Source

TCMBank

Preferred

Name

C-55689

Role

alias

Source

TCMBank

Preferred

Name

C02890

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:16563

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL1412574

Role

alias

Source

TCMBank

Preferred

Name

Caseanine

Role

alias

Source

TCMBank

Preferred

Name

Corydalis alkaloid B

Role

alias

Source

itcmdb_public

Preferred

Name

Corydalis alkaloid B

Role

alias

Source

HERB_v2

Preferred

Name

D-Tetrahydropalmatine

Role

alias

Source

itcmdb_public

Preferred

Name

D-Tetrahydropalmatine

Role

alias

Source

HERB_v2

Preferred

Name

D-Tetrahydropalmatine hydrochloride

Role

alias

Source

TCMBank

Preferred

Name

DL-Tetrahydropalmatine

Role

alias

Source

HERB_v2

Preferred

Name

DL-Tetrahydropalmatine

Role

alias

Source

itcmdb_public

Preferred

Name

FT-0698667

Role

alias

Source

TCMBank

Preferred

Name

Gindarine

Role

alias

Source

TCMBank

Preferred

Name

Hyndarin

Role

alias

Source

HERB_v2

Preferred

Name

Hyndarin

Role

alias

Source

itcmdb_public

Preferred

Name

Hyndarin

Role

alias

Source

TCMBank

Preferred

Name

Hyndarine

Role

alias

Source

TCMBank

Preferred

Name

InChI=1/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m0/s

Role

alias

Source

TCMBank

Preferred

Name

MCULE-7006385138

Role

alias

Source

TCMBank

Preferred

Name

MFCD03265591

Role

alias

Source

itcmdb_public

Preferred

Name

MFCD03265591

Role

alias

Source

HERB_v2

Preferred

Name

MLS000029596

Role

alias

Source

TCMBank

Preferred

Name

MLS002535962

Role

alias

Source

TCMBank

Preferred

Name

MolPort-002-321-247

Role

alias

Source

TCMBank

Preferred

Name

NSC-132057

Role

alias

Source

TCMBank

Preferred

Name

NSC-209411

Role

alias

Source

TCMBank

Preferred

Name

NSC132058

Role

alias

Source

TCMBank

Preferred

Name

NSC36363 (HCL)

Role

alias

Source

TCMBank

Preferred

Name

Palmatine, hydrochloride, (.+-.)-

Role

alias

Source

TCMBank

Preferred

Name

ROTUNDINUM

Role

alias

Source

itcmdb_public

Preferred

Name

ROTUNDINUM

Role

alias

Source

HERB_v2

Preferred

Name

Rotundine

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL3502167

Role

alias

Source

TCMBank

Preferred

Name

SMR000008833

Role

alias

Source

TCMBank

Preferred

Name

STOCK1N-14407

Role

alias

Source

TCMBank

Preferred

Name

Tetrahydropalmatin

Role

alias

Source

itcmdb_public

Preferred

Name

Tetrahydropalmatin

Role

alias

Source

HERB_v2

Preferred

Name

Tetrahydropalmatine

Role

alias

Source

TCMBank

Preferred

Name

Tetrahydropalmatine (6CI)

Role

alias

Source

TCMBank

Preferred

Name

Tetrahydropalmatine hydrochloride

Role

alias

Source

TCMBank

Preferred

Name

Tetrahydropalmatine, HCl

Role

alias

Source

TCMBank

Preferred

Name

WLN: T D6 B666 KN&TT&J GO1 HO1 PO1 QO1 &GH

Role

alias

Source

TCMBank

Preferred

Name

corydalis B

Role

alias

Source

itcmdb_public

Preferred

Name

d-(+)-THP

Role

alias

Source

TCMBank

Preferred

Name

dl-tetrahydropalmatine

Role

alias

Source

TCMBank

Preferred

Name

l-Tetrahydropalmatine

Role

alias

Source

TCMBank

Preferred

Name

tetrahydropalmatine

Role

alias

Source

HERB_v2

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

Name

L-tetrahydropalmatine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(-)-Corydalis B

Role

alias

Source

HERB_v2

Preferred

Name

Tetrahyropalmatine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

l-(-)-THP

Role

alias

Source

TCMBank

Preferred

Name

rac-tetrahydropalmatine

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Dl-tetrahydropalmatineTetrahydropalmatineTetrahydropalmatine?延胡索YAN HU SUO(+)-(R)-Tetrahydropalmatine(+)-Corydalis B(+)-Tetrahydropalmatine(-)-Corydalis(13aR)-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline(13aS)-2,3,9,10-tetramethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline(13aS)-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline(S)-5,8,13,13a-Tetrahydro-2,3,9,10-tetramethoxy-6H-dibenzo(a,g)quinolizine(S)-Tetrahydropalmatine024T85710097-84-413a-alpha-Berbine, 2,3,9,10-tetramethoxy-13a.beta.-Berbine,3,9,10-tetramethoxy-, hydrochloride2,3,9,10-Tetramethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline hydrochloride2,3,9,10-Tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinoline hydrochloride2,3,9,10-Tetramethoxyberbine hydrochloride2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline hydrochloride2-(2,3-Dimethoxy-benzyl)-1-ethyl-6,7-dimethoxy-1,2,3,4-tetrahydro-isoquinoline2506-20-92934-97-63,4,10,11-tetramethoxy-7,8,12b,13-tetrahydro-5H-6000000-azatetraphene hydrochloride3520-14-7483-14-74880-82-4 (HCL)5,8,13,13a(S)-Tetrahydro-2,3,9,10-tetramethoxy-6H-dibenzo[a,g]quinolizine5,8,13,13a-Tetrahydro-2,3,9,10-tetramethoxy-6H-dibenzo(a,g)quinolizine6024-85-76H-Dibenzo(a,g)quinolizine, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-6H-Dibenzo(a,g)quinolizine, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-, (S)-6H-Dibenzo[a, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-, hydrochloride6H-Dibenzo[a, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-, hydrochloride, (R)-6H-Dibenzo[a,g]quinolizine, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-6H-dibenzo[a,g]quinolizine, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-, (13aS)-84-38-8A832652AC-8031AC1O7ERIAC1Q3C4EAIDS002241AK310574AKOS024399264Ambotz6024-85-7BB_NC-1018Berbine, 2,3,9,10-tetramethoxy- (8CI)Berbine,3,9,10-tetramethoxy-, hydrochlorideC-55689C02890CHEBI:16563CHEMBL1412574CaseanineCorydalis alkaloid BD-TetrahydropalmatineD-Tetrahydropalmatine hydrochlorideFT-0698667GindarineHyndarinHyndarineInChI=1/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m0/sMCULE-7006385138MFCD03265591MLS000029596MLS002535962MolPort-002-321-247NSC-132057NSC-209411NSC132058NSC36363 (HCL)Palmatine, hydrochloride, (.+-.)-ROTUNDINUMRotundineSCHEMBL3502167SMR000008833TetrahydropalmatinTetrahydropalmatine (6CI)Tetrahydropalmatine hydrochlorideTetrahydropalmatine, HClWLN: T D6 B666 KN&TT&J GO1 HO1 PO1 QO1 &GHcorydalis Bd-(+)-THPl-Tetrahydropalmatine8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal1.活血止痛药(7-7)blood-activating analgesic medicinal(-)-Corydalis BTetrahyropalmatinel-(-)-THPrac-tetrahydropalmatine

Cross References

Trusted external identifiers retained for this final record.

Cas

10097-84-43520-14-784-38-8

Hit

C0602C0439

Herb

HBIN003343HBIN024320HBIN033617HBIN044961HBIN046084HBIN046085HBIN029807

Npass

NPC106295NPC16107NPC210437

Tcmid

21061385552338435117

Tcmsp

MOL000786MOL006420MOL004071

Sym Map

SMIT00639SMIT03310SMIT01728SMIT06051

Tcm Id

1279812799128001280114181141829097

Pub Chem

541796948872301

Tcmbank

TCMBANKIN017177TCMBANKIN047887TCMBANKIN057380TCMBANKIN057767TCMBANKIN061671TCMBANKIN050623

Drug Bank

DB12093

Etcm Ingredient

dl-tetrahydropalmatineL-tetrahydropalmatine

Itcmdb Generated

ITX-INGREDIENT-0021E17A3DEEITX-INGREDIENT-1EB0CF954746ITX-INGREDIENT-4A5166F3D5B9ITX-INGREDIENT-79D42145F588ITX-INGREDIENT-DC707A9F9B5DITX-INGREDIENT-D4AED5DCE00BITX-INGREDIENT-E94BADA16420

Attributes

Merged source attributes and domain-specific metadata.

3.33083

1.70253

1.78316

Bic

0.64937

Cic

1.3696

Phi

4.81733

Sic

0.70862

Log D

3.599

Sc 0

Sc 1

Sc 2

Type

Blood ingredients,Other ingredients,QC ingredientsOther ingredients

Alog P

3.599

Chi 0

18.2588

Chi 1

12.6937

Chi 2

10.9464

In Ch I

InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m1/s1

Mol Wt

355.4340000000001

Pmi X

144.47145.066154.198

Energy

37.7738.0264.93

Sc 3 C

Sc 3 P

Smiles

C1([H])([H])C([H])([H])N(C([H])([H])c(c(OC([H])([H])[H])c(OC([H])([H])[H])c([H])c2[H])c2C3([H])[H])[C@]3([H])c(c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c4[H])c14COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)OCc1(OC([H])([H])[H])c([H])c(C([H])([H])C([H])([H])N(C([H])([H])c(c(OC([H])([H])[H])c(OC([H])([H])[H])c([H])c2[H])c2C3([H])[H])[C@]34[H])c4c([H])c1OC([H])([H])[H]c1(OC([H])([H])[H])c([H])c([C@]([H])(C([H])([H])c(c([H])c([H])c(OC([H])([H])[H])c2OC([H])([H])[H])c2C3([H])[H])N3C([H])([H])C4([H])[H])c4c([H])c1OC([H])([H])[H]

Zagreb

142

37 Flag

Chi 3 C

1.54433

Chi 3 P

10.3798

Chi V 0

15.7954

Chi V 1

8.91311

Chi V 2

6.78515

C Count

Kappa 1

19.3222

Kappa 2

8.16326

Kappa 3

3.4464

Mol Log P

3.376500000000002

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

101.354

Chi 3 Ch

Dipole X

-0.93503-1.291210.2383

Dipole Y

-0.3349-0.469440.95085

Dipole Z

-0.242440.243140.52073

Iac Mean

1.43056

In Ch Ikey

AEQDJSLRWYMAQI-QGZVFWFLSA-NAEQDJSLRWYMAQI-UHFFFAOYSA-N

Is Chiral

Ob Score

22.0267285622.02722.27822.2781949573.936689;22.026729;22.278195

Suppress

Tcm Name

延胡索

Admet Bbb

0.34

Chi V 3 C

0.82404

Chi V 3 P

5.63341

Es Sum D O

Es Sum T N

E Adj Equ

394.108

E Adj Mag

536.955

Hba Count

Hbd Count

Iac Total

72.9586

Jurs Rasa

0.877610.883280.88431

Jurs Rncg

0.17903

Jurs Rncs

3.145953.145963.83654

Jurs Rpcg

0.16435

Jurs Rpcs

1.03211.07181.34967

Jurs Rpsa

0.115680.116710.12238

Jurs Sasa

542.16548.247553.074

Jurs Tasa

475.807484.26489.091

Jurs Tpsa

63.98363.987566.3535

Num Atoms

Num Bonds

Num Rings

Shadow Xy

100.942101.037101.889

Shadow Xz

53.732653.737355.4853

Shadow Yz

30.901431.306131.3228

Shadow Nu

3.891733.901824.05262

Tcm Name2

YAN HU SUO

V Adj Equ

285.467

V Adj Mag

339.763

Mol2 Path

/TCM_database/2003_3d_all/8298.mol2/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/延胡索/structure/Tetrahydropalmatine.mol2/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/延胡索/structure/dl-tetrahydropalmatine.mol2

Reference

4,6,660

Chi V 3 Ch

Dipole Mag

0.740481.355541.35578

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

22.158

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

17.6437

Kappa 2 Am

7.09887

Kappa 3 Am

2.89503

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

8.459

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

8.532

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

Es Sum S Ch3

6.785

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

2.526

Jurs Dpsa 1

103.395127.35132.856

Jurs Dpsa 3

40.454540.624840.9468

Jurs Fnsa 1

0.378830.382550.40652

Jurs Fnsa 2

-0.73332-0.74051-0.78692

Jurs Fnsa 3

-0.04733-0.04761-0.04915

Jurs Fpsa 1

0.593470.617440.62116

Jurs Fpsa 2

0.395520.41150.41398

Jurs Fpsa 3

0.025840.026380.02646

Jurs Pnsa 1

207.405207.696224.839

Jurs Pnsa 2

-401.473-402.035-435.221

Jurs Pnsa 3

-25.9474-26.3295-26.6418

Jurs Ppsa 1

328.234334.755340.552

Jurs Ppsa 3

14.295314.30514.5071

Jurs Wnsa 1

112.447113.869124.353

Jurs Wnsa 2

-217.662-220.415-240.709

Jurs Wnsa 3

-14.2256-14.4441-14.5621

Jurs Wpsa 1

181.491181.538186.707

Jurs Wpsa 3

7.755597.906377.95349

Num Pi Bonds

Tcm Name En

YAN HU SUO

Level1 Name

8.活血化瘀药(33-33)

Level2 Name

1.活血止痛药(7-7)

Admet Psa 2 D

39.072

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

3.854

Es Sum Ss Nh2

Es Sum Sss Ch

0.35

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

3.599

Admet Ext Ppb

-4.74139

Drug Likeness

0.841

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

3.149743.43323.45209

Shadow Xyfrac

0.627150.633680.63516

Shadow Xzfrac

0.758110.758650.75914

Shadow Yzfrac

0.766090.767040.77083

Strain Energy

34.3634.3943.11

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

355.178

Molecular Sasa

578.247

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

16.602316.630417.2106

Shadow Ylength

9.439719.572289.58756

Shadow Zlength

4.246764.262224.26603

Level1 Name En

blood-activating and stasis-resolving medicinal

Level2 Name En

blood-activating analgesic medicinal

Admet Bbb Level

Isomeric Smiles

COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)OCCOC1=C(C2=C(C[C@@H]3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)OC

Molecular Savol

503.078

Molecule Weight

355.47369.5

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-4.57593

Admet Solubility

-5.078

Canonical Smiles

COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)OC

Herb Alias Names

tetrahydropalmatine2934-97-610097-84-4(+/-)-TetrahydropalmatineROTUNDINUMMFCD03265591Hyndarin6H-Dibenzo[a,g]quinolizine, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-Tetrahydropalmatine, (+/-)-

Minimized Energy

21.823.383.66

Molecular Weight

355.180

Molecular Volume

297.38297.72299.43

Molecular Weight

355.4 g/mol355.427

Molecule Formula

C21H25NO4|C21H26NO4

Num Macro Chains

Molecular Formula

C21H25NO4

Molecular Formula

C21H25NO4

Molecular Formula

C21H25NO4

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

35.8993

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-4.488

Admet Ext Hepatotoxic

-2.13003

Admet Unknown Alog P98

Molecular Surface Area

375.66

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

40.1540.16

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.062

Admet Ext Ppb Applicability#Md

9.16069.16065

Fda Maximum Daily Dose (Fdamdd)

0.900

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

11.681

Admet Ext Ppb Applicability#Mdpvalue

0.9935870.993588

Molecular Fractional Polar Surface Area

0.106

Admet Ext Hepatotoxic Applicability#Md

8.10764

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.00579

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.85562

Quantitative Estimate Of Drug Likeness（Qed）

0.841