IngredientID 24838

Longipedunin c

C29H30O8

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 24838
Core Entity Id: 30803
Source Entity Count: 1
Preferred Name: Longipedunin c
Name En
Pubchem Id: 11540695
Smiles Canonical: CC1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3C(C1C)OC(=O)C5=CC=CC=C5)OCO4)OC)O)OC)OC
Molecular Formula: C29H30O8
Molecular Weight: 506.5510
Inchikey: IPBBTFKVCWRSIK-WHEFHEQHSA-N
Inchi: InChI=1S/C29H30O8/c1-15-11-18-12-20(32-3)26(33-4)24(30)22(18)23-19(13-21-27(28(23)34-5)36-14-35-21)25(16(15)2)37-29(31)17-9-7-6-8-10-17/h6-10,12-13,15-16,25,30H,11,14H2,1-5H3/t15-,16-,25-/m1/s1
Isomeric Smiles: C[C@@H]1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@@H]([C@@H]1C)OC(=O)C5=CC=CC=C5)OCO4)OC)O)OC)OC
Cas Id
Ob Score
Mol Logp: 5.5401
Num H Donors: 1
Num H Acceptors: 8
Num Rotatable Bonds: 5
Drug Likeness: 0.4510
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Longipedunin C

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Longipedunin C

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Longipedunin c

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Longipedunin c

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

(hydroxy-trimethoxy-dimethyl-[?]yl) benzoate

Role

alias

Source

HERB_v2

Preferred

Name

(hydroxy-trimethoxy-dimethyl-[?]yl) benzoate

Role

alias

Source

itcmdb_public

Preferred

Name

135541-43-4

Role

alias

Source

itcmdb_public

Preferred

Name

135541-43-4

Role

alias

Source

HERB_v2

Preferred

Name

886441-74-3

Role

alias

Source

HERB_v2

Preferred

Name

886441-74-3

Role

alias

Source

itcmdb_public

Preferred

Name

Benzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxole-1,8-diol, 5,6,7,8-tetrahydro-2,3,13-trimethoxy-6,7-dimethyl-, 8-benzoate, (6R,7R,8R)-

Role

alias

Source

itcmdb_public

Preferred

Name

Benzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxole-1,8-diol, 5,6,7,8-tetrahydro-2,3,13-trimethoxy-6,7-dimethyl-, 8-benzoate, (6R,7R,8R)-

Role

alias

Source

HERB_v2

Preferred

Name

Benzoyl binankadsurin A

Role

alias

Source

itcmdb_public

Preferred

Name

Benzoyl binankadsurin A

Role

alias

Source

HERB_v2

Preferred

Name

Benzoylbinankadsurine A

Role

alias

Source

itcmdb_public

Preferred

Name

Benzoylbinankadsurine A

Role

alias

Source

HERB_v2

Preferred

Name

Longepidunin C

Role

alias

Source

itcmdb_public

Preferred

Name

Longepidunin C

Role

alias

Source

HERB_v2

Preferred

Name

LongipeduninC

Role

alias

Source

HERB_v2

Preferred

Name

LongipeduninC

Role

alias

Source

itcmdb_public

Preferred

Name

[(9R,10R,11R)-3-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] benzoate

Role

alias

Source

HERB_v2

Preferred

Name

[(9R,10R,11R)-3-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] benzoate

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(hydroxy-trimethoxy-dimethyl-[?]yl) benzoate135541-43-4886441-74-3Benzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxole-1,8-diol, 5,6,7,8-tetrahydro-2,3,13-trimethoxy-6,7-dimethyl-, 8-benzoate, (6R,7R,8R)-Benzoyl binankadsurin ABenzoylbinankadsurine ALongepidunin CLongipeduninC[(9R,10R,11R)-3-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] benzoate

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN033515

Npass

NPC116824

Tcmid

12962

Pub Chem

11540695

Tcmbank

TCMBANKIN048489

Etcm Ingredient

Longipedunin C

Itcmdb Generated

ITX-INGREDIENT-E854A192187D

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C29H30O8/c1-15-11-18-12-20(32-3)26(33-4)24(30)22(18)23-19(13-21-27(28(23)34-5)36-14-35-21)25(16(15)2)37-29(31)17-9-7-6-8-10-17/h6-10,12-13,15-16,25,30H,11,14H2,1-5H3/t15-,16-,25-/m1/s1

Mol Wt

506.5510000000003

Mol Log P

5.540100000000007

In Ch Ikey

IPBBTFKVCWRSIK-WHEFHEQHSA-N

Tcm Name

长梗南五味子

Tcm Name2

CHANG GENG NAN WU WEI ZI

Mol2 Path

/TCM_database/2007_3d_all/12968.mol2

Reference

918

Num Hdonors

Tcm Name En

Longpeduncle Kadsura

Drug Likeness

0.451

Num Hacceptors

Isomeric Smiles

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

Canonical Smiles

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

Herb Alias Names

886441-74-3(hydroxy-trimethoxy-dimethyl-[?]yl) benzoateLongipeduninCLongepidunin CBenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxole-1,8-diol, 5,6,7,8-tetrahydro-2,3,13-trimethoxy-6,7-dimethyl-, 8-benzoate, (6R,7R,8R)-Benzoylbinankadsurine ABenzoyl binankadsurin A[(9R,10R,11R)-3-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] benzoate135541-43-4

Molecular Weight

506.190

Molecular Weight

506.5 g/mol

Molecular Formula

C29H30O8

Molecular Formula

C29H30O8

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.066

Quantitative Estimate Of Drug Likeness（Qed）

0.451