IngredientID 24836

Longipedunin a

C31H32O8

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 24836
Core Entity Id: 30801
Source Entity Count: 1
Preferred Name: Longipedunin a
Name En
Pubchem Id: 11635141
Smiles Canonical: CC1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3C(C1C)OC(=O)C=CC5=CC=CC=C5)OCO4)OC)O)OC)OC
Molecular Formula: C31H32O8
Molecular Weight: 532.5890
Inchikey: MWCNCFCBBXKOCI-CMTGZUNTSA-N
Inchi: InChI=1S/C31H32O8/c1-17-13-20-14-22(34-3)29(35-4)27(33)25(20)26-21(15-23-30(31(26)36-5)38-16-37-23)28(18(17)2)39-24(32)12-11-19-9-7-6-8-10-19/h6-12,14-15,17-18,28,33H,13,16H2,1-5H3/b12-11+/t17-,18-,28-/m1/s1
Isomeric Smiles: C[C@@H]1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@@H]([C@@H]1C)OC(=O)/C=C/C5=CC=CC=C5)OCO4)OC)O)OC)OC
Cas Id
Ob Score
Mol Logp: 5.9397
Num H Donors: 1
Num H Acceptors: 8
Num Rotatable Bonds: 6
Drug Likeness: 0.3080
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Longipedunin A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Longipedunin A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Longipedunin a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Longipedunin a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

长梗南五味子

Role

TCM_name

Source

TCMBank

Preferred

Name

CHANG GENG NAN WU WEI ZI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Longpeduncle Kadsura

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(6R,7R,8R)-1-hydroxy-2,3,13-trimethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-8-yl (2E)-3-phenylprop-2-enoate

Role

alias

Source

itcmdb_public

Preferred

Name

(6R,7R,8R)-1-hydroxy-2,3,13-trimethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-8-yl (2E)-3-phenylprop-2-enoate

Role

alias

Source

HERB_v2

Preferred

Name

1-demethylkadsuphilin A

Role

alias

Source

itcmdb_public

Preferred

Name

1-demethylkadsuphilin A

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:66591

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:66591

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL526170

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL526170

Role

alias

Source

itcmdb_public

Preferred

Name

CS-1047410

Role

alias

Source

HERB_v2

Preferred

Name

CS-1047410

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N12716

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N12716

Role

alias

Source

HERB_v2

Preferred

Name

Longepidunin A

Role

alias

Source

itcmdb_public

Preferred

Name

Longepidunin A

Role

alias

Source

HERB_v2

Preferred

Name

Q27135206

Role

alias

Source

itcmdb_public

Preferred

Name

Q27135206

Role

alias

Source

HERB_v2

Preferred

Name

longipedumin A

Role

alias

Source

HERB_v2

Preferred

Name

longipedumin A

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

长梗南五味子CHANG GENG NAN WU WEI ZILongpeduncle Kadsura(6R,7R,8R)-1-hydroxy-2,3,13-trimethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-8-yl (2E)-3-phenylprop-2-enoate1-demethylkadsuphilin ACHEBI:66591CHEMBL526170CS-1047410HY-N12716Longepidunin AQ27135206longipedumin A

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN033513

Tcmid

12960

Pub Chem

11635141145709336

Tcmbank

TCMBANKIN042629

Etcm Ingredient

Longipedunin A

Itcmdb Generated

ITX-INGREDIENT-FE360E021884

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C31H32O8/c1-17-13-20-14-22(34-3)29(35-4)27(33)25(20)26-21(15-23-30(31(26)36-5)38-16-37-23)28(18(17)2)39-24(32)12-11-19-9-7-6-8-10-19/h6-12,14-15,17-18,28,33H,13,16H2,1-5H3/b12-11+/t17-,18-,28-/m1/s1

Mol Wt

532.5890000000002

Mol Log P

5.939700000000008

In Ch Ikey

MWCNCFCBBXKOCI-CMTGZUNTSA-N

Tcm Name

长梗南五味子

Tcm Name2

CHANG GENG NAN WU WEI ZI

Mol2 Path

/TCM_database/2007_3d_all/12966.mol2

Reference

918

Num Hdonors

Tcm Name En

Longpeduncle Kadsura

Drug Likeness

0.308

Num Hacceptors

Isomeric Smiles

C[C@@H]1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@@H]([C@@H]1C)OC(=O)/C=C/C5=CC=CC=C5)OCO4)OC)O)OC)OC

Canonical Smiles

CC1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3C(C1C)OC(=O)C=CC5=CC=CC=C5)OCO4)OC)O)OC)OC

Herb Alias Names

longipedumin ACHEBI:66591Longepidunin A1-demethylkadsuphilin ACHEMBL526170HY-N12716CS-1047410Q27135206(6R,7R,8R)-1-hydroxy-2,3,13-trimethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-8-yl (2E)-3-phenylprop-2-enoate

Molecular Weight

532.210

Molecular Weight

532.6 g/mol

Molecular Formula

C31H32O8

Molecular Formula

C31H32O8

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.768

Quantitative Estimate Of Drug Likeness（Qed）

0.308