IngredientID 22488

Isochondodendrine

C36H38N2O6

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Herb: 7Ingredient: 1Links: 7

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 22488
Core Entity Id: 28180
Source Entity Count: 1
Preferred Name: Isochondodendrine
Name En
Pubchem Id: 197726
Smiles Canonical: CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC=C(O3)C=C7)N(CCC6=CC(=C5O)OC)C)O)OC
Molecular Formula: C36H38N2O6
Molecular Weight: 594.7080
Inchikey: XIOGHHPVBVXQIV-VSGBNLITSA-N
Inchi: InChI=1S/C36H38N2O6/c1-37-15-13-23-19-29(41-3)33(39)35-31(23)27(37)17-21-5-9-26(10-6-21)44-36-32-24(20-30(42-4)34(36)40)14-16-38(2)28(32)18-22-7-11-25(43-35)12-8-22/h5-12,19-20,27-28,39-40H,13-18H2,1-4H3/t27-,28-/m1/s1
Isomeric Smiles: CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC=C(O3)C=C7)N(CCC6=CC(=C5O)OC)C)O)OC
Cas Id
Ob Score
Mol Logp: 6.5564
Num H Donors: 2
Num H Acceptors: 8
Num Rotatable Bonds: 2
Drug Likeness: 0.2700
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Isochondodendrine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Isochondodendrine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

isochondodendrine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(R,R)-Isochondodendrine

Role

alias

Source

HERB_v2

Preferred

Name

(R,R)-Isochondodendrine

Role

alias

Source

itcmdb_public

Preferred

Name

477-62-3

Role

alias

Source

itcmdb_public

Preferred

Name

477-62-3

Role

alias

Source

HERB_v2

Preferred

Name

Isobebeerin

Role

alias

Source

HERB_v2

Preferred

Name

Isobebeerin

Role

alias

Source

itcmdb_public

Preferred

Name

Isobebeerine

Role

alias

Source

HERB_v2

Preferred

Name

Isobebeerine

Role

alias

Source

itcmdb_public

Preferred

Name

Isochondodendrin

Role

alias

Source

itcmdb_public

Preferred

Name

Isochondodendrin

Role

alias

Source

HERB_v2

Preferred

Name

Isochondrodendrine

Role

alias

Source

itcmdb_public

Preferred

Name

Isochondrodendrine

Role

alias

Source

HERB_v2

Preferred

Name

O7,O7'-Didemethylcycleanine

Role

alias

Source

HERB_v2

Preferred

Name

O7,O7'-Didemethylcycleanine

Role

alias

Source

itcmdb_public

Preferred

Name

RZ4K59A9CN

Role

alias

Source

itcmdb_public

Preferred

Name

RZ4K59A9CN

Role

alias

Source

HERB_v2

Preferred

Name

d-Isochondrodendrine

Role

alias

Source

itcmdb_public

Preferred

Name

d-Isochondrodendrine

Role

alias

Source

HERB_v2

Preferred

Name

Isochondrodendrin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

锡生藤;银不换;瓦氏独活;汝南

Role

TCM_name

Source

TCMBank

Preferred

Name

RU LAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

HernandiaIeaf Stephania ;Common Cissampelos;Barbate CycIea;Wallich Cowparsnip*

Role

TCM_name_en

Source

TCMBank

Preferred

Name

d-lsochon-drodendrine

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(R,R)-Isochondodendrine477-62-3IsobebeerinIsobebeerineIsochondodendrinIsochondrodendrineO7,O7'-DidemethylcycleanineRZ4K59A9CNd-IsochondrodendrineIsochondrodendrin锡生藤;银不换;瓦氏独活;汝南RU LANHernandiaIeaf Stephania ;Common Cissampelos;Barbate CycIea;Wallich Cowparsnip*d-lsochon-drodendrine

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN030584HBIN024318HBIN030585

Npass

NPC104196

Tcmid

113262406137331

Tcm Id

4813

Pub Chem

197726

Tcmbank

TCMBANKIN056215TCMBANKIN061339

Etcm Ingredient

isochondodendrineIsochondrodendrin

Itcmdb Generated

ITX-INGREDIENT-D90FBD3F3A16ITX-INGREDIENT-240169CEEEC1ITX-INGREDIENT-68735C684EC8

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C36H38N2O6/c1-37-15-13-23-19-29(41-3)33(39)35-31(23)27(37)17-21-5-9-26(10-6-21)44-36-32-24(20-30(42-4)34(36)40)14-16-38(2)28(32)18-22-7-11-25(43-35)12-8-22/h5-12,19-20,27-28,39-40H,13-18H2,1-4H3/t27-,28-/m1/s1

Mol Wt

594.7080000000003

Smiles

C1([H])([H])C([H])([H])N(C([H])([H])[H])[C@@]2([H])c(c(Oc3c([H])c([H])c(C([H])([H])[C@]4([H])c(c(c([H])c(OC([H])([H])[H])c5O[H])C([H])([H])C([H])([H])N4C([H])([H])[H])c5Oc(c([H])c([H])c6C2([H])[H])c([ H])c6[H])c([H])c3[H])c(O[H])c(OC([H])([H])[H])c7[H])c17CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC=C(O3)C=C7)N(CCC6=CC(=C5O)OC)C)O)OC

Mol Log P

6.55640000000001

In Ch Ikey

XIOGHHPVBVXQIV-VSGBNLITSA-N

Tcm Name

锡生藤;银不换;瓦氏独活;汝南

Tcm Name2

RU LAN

Mol2 Path

/TCM_database/2003_3d_all/4370.mol2

Reference

6658

Num Hdonors

Tcm Name En

HernandiaIeaf Stephania ;Common Cissampelos;Barbate CycIea;Wallich Cowparsnip*

Drug Likeness

0.27

Num Hacceptors

Isomeric Smiles

CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC=C(O3)C=C7)N(CCC6=CC(=C5O)OC)C)O)OC

Canonical Smiles

CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC=C(O3)C=C7)N(CCC6=CC(=C5O)OC)C)O)OC

Herb Alias Names

Isochondrodendrine477-62-3Isobebeerined-IsochondrodendrineIsobebeerinIsochondodendrinO7,O7'-Didemethylcycleanine(R,R)-IsochondodendrineRZ4K59A9CN

Molecular Weight

594.270

Molecular Weight

594.7 g/mol

Molecular Formula

C36H38N2O6

Molecular Formula

C36H38N2O6

Molecular Formula

C36H38N2O6

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.994

Quantitative Estimate Of Drug Likeness（Qed）

0.270