IngredientID 29320

Penduline

C37H40N2O6

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Herb: 7Ingredient: 1Links: 7

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 29320
Core Entity Id: 35775
Source Entity Count: 1
Preferred Name: Penduline
Name En
Pubchem Id: 179472
Smiles Canonical: C1([H])([H])[C@]([H])(OC([H])([H])[H])[C@]2([C@]([H])(N(C([H])([H])C([H])([H])[H])C3([H])[H])[C@]([H])([C@]4([H])OC([H])([H])[H])[C@]5(OC(C([H])([H])[H])=O)[C@]([C@@]([H])(OC(=O)c6c([H])c([H])c([H])c( [H])c6[H])C([H])([H])[H])([H])[C@]2(C([H])([H])[C@@]([H])(OC([H])([H])[H])C5([H])[H])[H])[C@@]4([H])[C@@]3(C([H])([H])OC([H])([H])[H])C1([H])[H]
Molecular Formula: C37H40N2O6
Molecular Weight: 608.7350
Inchikey: LKECRKCAEKJIGY-VMPREFPWSA-N
Inchi: InChI=1S/C37H40N2O6/c1-38-13-11-24-19-32(41-3)33-21-27(24)28(38)16-22-7-6-8-26(15-22)44-31-18-23(9-10-30(31)40)17-29-35-25(12-14-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-10,15,18-21,28-29,40H,11-14,16-17H2,1-5H3/t28-,29-/m0/s1
Isomeric Smiles: CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC(=CC=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC
Cas Id
Ob Score
Mol Logp: 6.8594
Num H Donors: 1
Num H Acceptors: 8
Num Rotatable Bonds: 3
Drug Likeness: 0.2710
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Penduline

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Penduline

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Penduline

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Penduline

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Penduline

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Penduline

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

变种长叶暗罗; 盾叶鬼臼; 铁棒锤

Role

TCM_name

Source

TCMBank

Preferred

Name

BIAN ZHONG CHANG YE AN LUO; DUN YE GUI JIU; TIE BANG CHUI

Role

TCM_name2

Source

TCMBank

Preferred

Name

India Greenstar; Common MayappIe; Pendulous Monkshood

Role

TCM_name_en

Source

TCMBank

Preferred

Name

26137-45-1

Role

alias

Source

HERB_v2

Preferred

Name

26137-45-1

Role

alias

Source

itcmdb_public

Preferred

Name

Berbaman-12-ol, 6,6',7-trimethoxy-2,2'-dimethyl-, (1beta)-

Role

alias

Source

HERB_v2

Preferred

Name

Berbaman-12-ol, 6,6',7-trimethoxy-2,2'-dimethyl-, (1beta)-

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID90180769

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID90180769

Role

alias

Source

HERB_v2

Preferred

Name

Penduline (Cocculus)

Role

alias

Source

HERB_v2

Preferred

Name

Penduline (Cocculus)

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

变种长叶暗罗; 盾叶鬼臼; 铁棒锤BIAN ZHONG CHANG YE AN LUO; DUN YE GUI JIU; TIE BANG CHUIIndia Greenstar; Common MayappIe; Pendulous Monkshood26137-45-1Berbaman-12-ol, 6,6',7-trimethoxy-2,2'-dimethyl-, (1beta)-DTXSID90180769Penduline (Cocculus)

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN039100

Npass

NPC266516

Tcmid

167904210

Sym Map

SMIT26039

Tcm Id

20563

Pub Chem

179472

Tcmbank

TCMBANKIN054092

Etcm Ingredient

Penduline

Itcmdb Generated

ITX-INGREDIENT-66A12F3B5866ITX-INGREDIENT-854E63A2F5F5ITX-INGREDIENT-85EB13B2EF41

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C37H40N2O6/c1-38-13-11-24-19-32(41-3)33-21-27(24)28(38)16-22-7-6-8-26(15-22)44-31-18-23(9-10-30(31)40)17-29-35-25(12-14-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-10,15,18-21,28-29,40H,11-14,16-17H2,1-5H3/t28-,29-/m0/s1

Mol Wt

608.7350000000004

Smiles

C1([H])([H])[C@]([H])(OC([H])([H])[H])[C@]2([C@]([H])(N(C([H])([H])C([H])([H])[H])C3([H])[H])[C@]([H])([C@]4([H])OC([H])([H])[H])[C@]5(OC(C([H])([H])[H])=O)[C@]([C@@]([H])(OC(=O)c6c([H])c([H])c([H])c( [H])c6[H])C([H])([H])[H])([H])[C@]2(C([H])([H])[C@@]([H])(OC([H])([H])[H])C5([H])[H])[H])[C@@]4([H])[C@@]3(C([H])([H])OC([H])([H])[H])C1([H])[H]

Mol Log P

6.85940000000001

Version

In Ch Ikey

LKECRKCAEKJIGY-VMPREFPWSA-N

Suppress

Tcm Name

变种长叶暗罗; 盾叶鬼臼; 铁棒锤

Tcm Name2

BIAN ZHONG CHANG YE AN LUO; DUN YE GUI JIU; TIE BANG CHUI

Mol2 Path

/TCM_database/2003_3d_all/6685.mol2

Reference

5386

Num Hdonors

Tcm Name En

India Greenstar; Common MayappIe; Pendulous Monkshood

Drug Likeness

0.271

Num Hacceptors

Isomeric Smiles

CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC(=CC=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC

Canonical Smiles

CN1CCC2=CC(=C3C=C2C1CC4=CC(=CC=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC

Herb Alias Names

26137-45-1Penduline (Cocculus)DTXSID90180769Berbaman-12-ol, 6,6',7-trimethoxy-2,2'-dimethyl-, (1beta)-

Molecular Weight

597.330

Molecular Formula

C34H47NO8

Molecular Formula

C34H49NO8

Molecular Formula

C37H40N2O6

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.026

Quantitative Estimate Of Drug Likeness（Qed）

0.396