IngredientID 21358

Heteroclitin c

C28H34O8

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Herb: 3Ingredient: 1Target: 2Links: 5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 21358
Core Entity Id: 26927
Source Entity Count: 1
Preferred Name: Heteroclitin c
Name En
Pubchem Id: 101620877
Smiles Canonical: CC=C(C)C(=O)OC1C(C(CC2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)OC)OC)OC)OC)C)C
Molecular Formula: C28H34O8
Molecular Weight: 498.5720
Inchikey: PZUDCPSZWPLXKT-GGECRKIHSA-N
Inchi: InChI=1S/C28H34O8/c1-9-14(2)28(29)36-23-16(4)15(3)10-17-11-19(30-5)24(31-6)26(32-7)21(17)22-18(23)12-20-25(27(22)33-8)35-13-34-20/h9,11-12,15-16,23H,10,13H2,1-8H3/b14-9+
Isomeric Smiles: C/C=C(/C)\C(=O)O[C@H]1[C@H]([C@H](CC2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)OC)OC)OC)OC)C)C
Cas Id: 140461-47-8
Ob Score: 7.5357
Mol Logp: 5.4955
Num H Donors: 0
Num H Acceptors: 8
Num Rotatable Bonds: 6
Drug Likeness: 0.3820
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Heteroclitin B

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Heteroclitin C

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Heteroclitin B

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Heteroclitin B

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Heteroclitin B

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Heteroclitin C

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Heteroclitin C

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Heteroclitin C

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Heteroclitin b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Heteroclitin b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Heteroclitin c

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Heteroclitin c

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

异型南五味子

Role

TCM_name

Source

TCMBank

Preferred

Name

YI XING NAN WU WEI ZI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Curious Kadsura

Role

TCM_name_en

Source

TCMBank

Preferred

Name

140460-42-0

Role

alias

Source

HERB_v2

Preferred

Name

140460-42-0

Role

alias

Source

itcmdb_public

Preferred

Name

140461-47-8

Role

alias

Source

HERB_v2

Preferred

Name

140461-47-8

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040761832

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040761832

Role

alias

Source

itcmdb_public

Preferred

Name

CS-0023449

Role

alias

Source

HERB_v2

Preferred

Name

CS-0023449

Role

alias

Source

itcmdb_public

Preferred

Name

DA-53955

Role

alias

Source

HERB_v2

Preferred

Name

DA-53955

Role

alias

Source

itcmdb_public

Preferred

Name

FS-7939

Role

alias

Source

itcmdb_public

Preferred

Name

FS-7939

Role

alias

Source

HERB_v2

Preferred

Name

GLXC-16538

Role

alias

Source

itcmdb_public

Preferred

Name

GLXC-16538

Role

alias

Source

HERB_v2

Preferred

Name

HY-N2870

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N2870

Role

alias

Source

HERB_v2

Preferred

Name

Heteroclitin C

Role

alias

Source

HERB_v2

Preferred

Name

Heteroclitin C

Role

alias

Source

itcmdb_public

Preferred

Name

[(9S,10S,11S)-3,4,5,19-Tetramethoxy-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] (Z)-2-methylbut-2-enoate

Role

alias

Source

itcmdb_public

Preferred

Name

[(9S,10S,11S)-3,4,5,19-Tetramethoxy-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] (Z)-2-methylbut-2-enoate

Role

alias

Source

HERB_v2

Preferred

Name

heteroclitin b

Role

alias

Source

TCMBank

Preferred

Name

heteroclitin c

Role

alias

Source

TCMBank

Preferred

Name

Angeloylisogomisin O

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Angeloylisogomisin o

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

046M30W397

Role

alias

Source

itcmdb_public

Preferred

Name

2-Butenoic acid, 2-methyl-, (6S,7S,8R,13aS)-5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethylbenzo(3,4)cycloocta(1,2-f)(1,3)benzodioxol-8-yl ester, (2Z)-

Role

alias

Source

itcmdb_public

Preferred

Name

83864-70-4

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040744720

Role

alias

Source

itcmdb_public

Preferred

Name

DA-50477

Role

alias

Source

HERB_v2

Preferred

Name

FS-9084

Role

alias

Source

HERB_v2

Preferred

Name

Q27247629

Role

alias

Source

itcmdb_public

Preferred

Name

Schisanwilsonin N

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-046M30W397

Role

alias

Source

HERB_v2

Preferred

Name

angeloylisogomisin o

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Heteroclitin B异型南五味子YI XING NAN WU WEI ZICurious Kadsura140460-42-0140461-47-8AKOS040761832CS-0023449DA-53955FS-7939GLXC-16538HY-N2870[(9S,10S,11S)-3,4,5,19-Tetramethoxy-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] (Z)-2-methylbut-2-enoateAngeloylisogomisin O046M30W3972-Butenoic acid, 2-methyl-, (6S,7S,8R,13aS)-5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethylbenzo(3,4)cycloocta(1,2-f)(1,3)benzodioxol-8-yl ester, (2Z)-83864-70-4AKOS040744720DA-50477FS-9084Q27247629Schisanwilsonin NUNII-046M30W397

Cross References

Trusted external identifiers retained for this final record.

Cas

140460-42-0140461-47-883864-70-4

Herb

HBIN029210HBIN029211HBIN016117

Npass

NPC87732NPC204687

Tcmid

946094611212

Tcmsp

MOL009202MOL009203MOL008959

Sym Map

SMIT10366SMIT10367SMIT10158

Pub Chem

101620877101620878102004605131954645159291562325994855833791864463

Tcmbank

TCMBANKIN045015TCMBANKIN045772TCMBANKIN023902

Etcm Ingredient

Heteroclitin BHeteroclitin CAngeloylisogomisin O

Itcmdb Generated

ITX-INGREDIENT-A048A6B0D1FAITX-INGREDIENT-BEE613B02F06ITX-INGREDIENT-86BA63E205DE

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C28H34O8/c1-9-14(2)28(29)36-23-16(4)15(3)10-17-11-19(30-5)24(31-6)26(32-7)21(17)22-18(23)12-20-25(27(22)33-8)35-13-34-20/h9,11-12,15-16,23H,10,13H2,1-8H3/b14-9+InChI=1S/C28H34O8/c1-9-14(2)28(29)36-23-16(4)15(3)10-17-11-19(30-5)24(31-6)26(32-7)21(17)22-18(23)12-20-25(27(22)33-8)35-13-34-20/h9,11-12,15-16,23H,10,13H2,1-8H3/b14-9-/t15-,16-,23-/m0/s1

Mol Wt

498.5720000000003

Cas Id

140461-47-8

Smiles

CC=C(C)C(=O)OC1C(C(CC2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)OC)OC)OC)OC)C)C

Mol Log P

5.495500000000005

Version

v1,v2

In Ch Ikey

PZUDCPSZWPLXKT-GGECRKIHSA-NPZUDCPSZWPLXKT-NTEUORMPSA-N

Ob Score

7.5357069297.5357077.5367.5399766347.5399777.54

Suppress

Tcm Name

异型南五味子

Tcm Name2

YI XING NAN WU WEI ZI

Mol2 Path

/TCM_database/2007_3d_all/09461.mol2/TCM_database/2007_3d_all/09462.mol2

Reference

2436

Num Hdonors

Tcm Name En

Curious Kadsura

Drug Likeness

0.382

Num Hacceptors

Isomeric Smiles

C/C=C(/C)\C(=O)O[C@H]1[C@H]([C@H](CC2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)OC)OC)OC)OC)C)CC/C=C(\C)/C(=O)OC1C(C(CC2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)OC)OC)OC)OC)C)C

Molecule Weight

498.62

Canonical Smiles

CC=C(C)C(=O)OC1C(C(CC2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)OC)OC)OC)OC)C)C

Herb Alias Names

Heteroclitin C140461-47-8140460-42-0HY-N2870DA-53955CS-0023449

Molecular Weight

498.230

Molecular Weight

498.56

Molecular Formula

C28H34O8

Molecular Formula

C28H34O8

Molecular Formula

C28H34O8

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.071

Quantitative Estimate Of Drug Likeness（Qed）

0.382