IngredientID 39405

1-cinnamoyl-11-methoxymeliacarpinin

C37H44O13

Relationship Network

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Herb: 4Ingredient: 1Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 39405
Core Entity Id: 73284
Source Entity Count: 1
Preferred Name: 1-cinnamoyl-11-methoxymeliacarpinin
Name En
Pubchem Id: 20704756
Smiles Canonical: CC12COC3C1C4(COC(C4C5(C3OC6(C5(C7CC6C8(C=COC8O7)O)O)C)C)(C(=O)OC)OC)C(CC2O)OC(=O)C=CC9=CC=CC=C9
Molecular Formula: C37H44O13
Molecular Weight: 696.7460
Inchikey: UPZJANQVCYBAES-VFCHBRGISA-N
Inchi: InChI=1S/C37H44O13/c1-31-17-46-25-26(31)34(22(16-21(31)38)48-24(39)12-11-19-9-7-6-8-10-19)18-47-36(44-5,29(40)43-4)28(34)32(2)27(25)50-33(3)20-15-23(37(32,33)42)49-30-35(20,41)13-14-45-30/h6-14,20-23,25-28,30,38,41-42H,15-18H2,1-5H3/b12-11+/t20?,21-,22+,23-,25?,26?,27?,28?,30+,31-,32-,33-,34?,35+,36+,37+/m1/s1
Isomeric Smiles: C[C@]12COC3C1C4(CO[C@@](C4[C@]5(C3O[C@]6([C@@]5([C@H]7CC6[C@]8(C=CO[C@H]8O7)O)O)C)C)(C(=O)OC)OC)[C@H](C[C@H]2O)OC(=O)/C=C/C9=CC=CC=C9
Cas Id
Ob Score
Mol Logp: 1.4743
Num H Donors: 3
Num H Acceptors: 13
Num Rotatable Bonds: 5
Drug Likeness: 0.2990
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

1-Cinnamoyl-11-Methoxymeliacarpinin

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

1-Cinnamoyl -11-methoxymeliacarpinin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

1-Cinnamoyl -11-methoxymeliacarpinin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

1-Cinnamoyl-11-Methoxymeliacarpinin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

1-cinnamoyl-11-methoxymeliacarpinin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

1-cinnamoyl-11-methoxymeliacarpinin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

苦楝皮

Role

TCM_name

Source

TCMBank

Preferred

Name

KU LIAN PI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Chinaberry-tree Bark

Role

TCM_name_en

Source

TCMBank

Preferred

Name

1-Cinnamoyl-3-Hydroxy-11-Methoxymeliacarpinin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

1-Cinnamoyl-3-hydroxy-11-methoxymeliacarpinin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

1-cinnamoyl-3-hydroxy-11-methoxymeliacarpinin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

KU LIAN

Role

TCM_name2

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

1-Cinnamoyl -11-methoxymeliacarpinin苦楝皮KU LIAN PIChinaberry-tree Bark1-Cinnamoyl-3-Hydroxy-11-MethoxymeliacarpininKU LIAN

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN002448HBIN002450

Npass

NPC132300

Tcmid

371030786

Tcmsp

MOL002263

Sym Map

SMIT20206SMIT00909

Tcm Id

9228

Pub Chem

2070475624893812

Tcmbank

TCMBANKIN019224TCMBANKIN017536

Etcm Ingredient

1-Cinnamoyl -11-methoxymeliacarpinin1-Cinnamoyl-3-hydroxy-11-methoxymeliacarpinin

Itcmdb Generated

ITX-INGREDIENT-379D9F91E801ITX-INGREDIENT-A0EA7C00D21BITX-INGREDIENT-C0312C157FFDITX-INGREDIENT-7D8D99956B46ITX-INGREDIENT-C0C66B249481

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C37H44O13/c1-31-17-46-25-26(31)34(22(16-21(31)38)48-24(39)12-11-19-9-7-6-8-10-19)18-47-36(44-5,29(40)43-4)28(34)32(2)27(25)50-33(3)20-15-23(37(32,33)42)49-30-35(20,41)13-14-45-30/h6-14,20-23,25-28,30,38,41-42H,15-18H2,1-5H3/b12-11+/t20?,21-,22+,23-,25?,26?,27?,28?,30+,31-,32-,33-,34?,35+,36+,37+/m1/s1

Mol Wt

696.7460000000003

Mol Log P

1.474300000000003

Version

In Ch Ikey

UPZJANQVCYBAES-VFCHBRGISA-N

Suppress

Tcm Name

苦楝皮

Tcm Name2

KU LIAN PI

Mol2 Path

/TCM_database/2007_3d_all/03710.mol2

Reference

1104

Num Hdonors

Tcm Name En

Chinaberry-tree Bark

Drug Likeness

0.299

Num Hacceptors

Isomeric Smiles

C[C@]12COC3C1C4(CO[C@@](C4[C@]5(C3O[C@]6([C@@]5([C@H]7CC6[C@]8(C=CO[C@H]8O7)O)O)C)C)(C(=O)OC)OC)[C@H](C[C@H]2O)OC(=O)/C=C/C9=CC=CC=C9

Molecule Weight

696.81

Canonical Smiles

CC12COC3C1C4(COC(C4C5(C3OC6(C5(C7CC6C8(C=COC8O7)O)O)C)C)(C(=O)OC)OC)C(CC2O)OC(=O)C=CC9=CC=CC=C9

Molecular Weight

696.280

Molecule Formula

C37H44O13

Molecular Formula

C37H44O13

Molecular Formula

C37H44O13

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.990

Quantitative Estimate Of Drug Likeness（Qed）

0.299