IngredientID 29217

Paucin

C23H32O10

Relationship Network

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Herb: 8Ingredient: 1Target: 1Links: 9

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 29217
Core Entity Id: 35662
Source Entity Count: 1
Preferred Name: Paucin
Name En
Pubchem Id: 161538
Smiles Canonical: CC1CC2C(CC3(C1C(CC3=O)OC4C(C(C(C(O4)COC(=O)C)O)O)O)C)C(=C)C(=O)O2
Molecular Formula: C23H32O10
Molecular Weight: 468.4990
Inchikey: GUDGKGBWXIZDPA-ZOWPBZTMSA-N
Inchi: InChI=1S/C23H32O10/c1-9-5-13-12(10(2)21(29)31-13)7-23(4)16(25)6-14(17(9)23)32-22-20(28)19(27)18(26)15(33-22)8-30-11(3)24/h9,12-15,17-20,22,26-28H,2,5-8H2,1,3-4H3/t9-,12-,13-,14+,15-,17-,18-,19+,20-,22-,23-/m1/s1
Isomeric Smiles: C[C@@H]1C[C@@H]2[C@H](C[C@]3([C@H]1[C@H](CC3=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)O)O)O)C)C(=C)C(=O)O2
Cas Id: 26836-43-1
Ob Score: 27.3390
Mol Logp: -0.1347
Num H Donors: 3
Num H Acceptors: 10
Num Rotatable Bonds: 4
Drug Likeness: 0.3760
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Paucin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Paucin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Paucin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Paucin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Paucin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

26836-43-1

Role

alias

Source

TCMBank

Preferred

Name

26836-43-1

Role

alias

Source

itcmdb_public

Preferred

Name

26836-43-1

Role

alias

Source

HERB_v2

Preferred

Name

AC1L4PM8

Role

alias

Source

itcmdb_public

Preferred

Name

AC1L4PM8

Role

alias

Source

HERB_v2

Preferred

Name

AC1NQKFM

Role

alias

Source

TCMBank

Preferred

Name

Azuleno(6,5-b)furan-2,5-dione, 7-((6-O-acetyl-beta-D-glucopyranosyl)oxy)decahydro-4a,8-dimethyl-3-methylene-, (3aR-(3aalpha,4abeta,7alpha,7aalpha,8alpha,9aalpha))-

Role

alias

Source

TCMBank

Preferred

Name

C09525

Role

alias

Source

TCMBank

Preferred

Name

C09525

Role

alias

Source

HERB_v2

Preferred

Name

C09525

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:7943

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:7943

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID40181327

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID40181327

Role

alias

Source

HERB_v2

Preferred

Name

KST-1A3793

Role

alias

Source

itcmdb_public

Preferred

Name

KST-1A3793

Role

alias

Source

HERB_v2

Preferred

Name

KST-1A3794

Role

alias

Source

itcmdb_public

Preferred

Name

KST-1A3794

Role

alias

Source

HERB_v2

Preferred

Name

Q27107632

Role

alias

Source

HERB_v2

Preferred

Name

Q27107632

Role

alias

Source

itcmdb_public

Preferred

Name

[(2R,3S,4S,5R,6R)-6-[[(3aR,5R,5aS,6S,8aS,9aR)-5,8a-dimethyl-1-methylene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-6-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl acetate

Role

alias

Source

TCMBank

Preferred

Name

[(2R,3S,4S,5R,6R)-6-[[(3aR,5R,5aS,6S,8aS,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-6-yl]oxy]-3,4,5-trihydroxy-oxan-2-yl]methyl ethanoate

Role

alias

Source

TCMBank

Preferred

Name

[(2R,3S,4S,5R,6R)-6-[[(3aR,5R,5aS,6S,8aS,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Role

alias

Source

HERB_v2

Preferred

Name

[(2R,3S,4S,5R,6R)-6-[[(3aR,5R,5aS,6S,8aS,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Role

alias

Source

TCMBank

Preferred

Name

[(2R,3S,4S,5R,6R)-6-[[(3aR,5R,5aS,6S,8aS,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Role

alias

Source

itcmdb_public

Preferred

Name

[6-[(5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-6-yl)oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Role

alias

Source

TCMBank

Preferred

Name

acetic acid [(2R,3S,4S,5R,6R)-6-[[(3aR,5R,5aS,6S,8aS,9aR)-2,8-diketo-5,8a-dimethyl-1-methylene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[5,6-d]furan-6-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl ester

Role

alias

Source

TCMBank

Preferred

Name

acetic acid [(2R,3S,4S,5R,6R)-6-[[(3aR,5R,5aS,6S,8aS,9aR)-5,8a-dimethyl-1-methylene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-6-yl]oxy]-3,4,5-trihydroxy-2-tetrahydropyranyl]methyl ester

Role

alias

Source

TCMBank

Preferred

Name

paucin

Role

alias

Source

TCMBank

Preferred

Name

广藿香;藿香;甘松;少边花白莱氏菊;多边花白莱氏菊;膜质菊;匙叶甘松;白莱氏菊;香膜质菊

Role

TCM_name

Source

TCMBank

Preferred

Name

Hymenoxys odorataHUO XIANG;GAN SONG;SHAO BIAN HUA BAI LAI SHI JU;DUO BIAN HUA BAI LAI SHI JU;MO ZHI JU;SHI YE GAN SONG;BAI LAI SHI JU;XIANG MO ZHI JU

Role

TCM_name2

Source

TCMBank

Preferred

Name

CabIin PatchouIi;Wrinkled Gianthyssop ;Chinese Nardostachys;Fewradiate Bailai’s Chrysanthemum*;Manyradiate Bailai’s Chrysanthemum*;Spoonleaf Nardostachys ;BaiIai's Chrysanthemum

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

26836-43-1AC1L4PM8AC1NQKFMAzuleno(6,5-b)furan-2,5-dione, 7-((6-O-acetyl-beta-D-glucopyranosyl)oxy)decahydro-4a,8-dimethyl-3-methylene-, (3aR-(3aalpha,4abeta,7alpha,7aalpha,8alpha,9aalpha))-C09525CHEBI:7943DTXSID40181327KST-1A3793KST-1A3794Q27107632[(2R,3S,4S,5R,6R)-6-[[(3aR,5R,5aS,6S,8aS,9aR)-5,8a-dimethyl-1-methylene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-6-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl acetate[(2R,3S,4S,5R,6R)-6-[[(3aR,5R,5aS,6S,8aS,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-6-yl]oxy]-3,4,5-trihydroxy-oxan-2-yl]methyl ethanoate[(2R,3S,4S,5R,6R)-6-[[(3aR,5R,5aS,6S,8aS,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate[6-[(5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-6-yl)oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetateacetic acid [(2R,3S,4S,5R,6R)-6-[[(3aR,5R,5aS,6S,8aS,9aR)-2,8-diketo-5,8a-dimethyl-1-methylene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[5,6-d]furan-6-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl esteracetic acid [(2R,3S,4S,5R,6R)-6-[[(3aR,5R,5aS,6S,8aS,9aR)-5,8a-dimethyl-1-methylene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-6-yl]oxy]-3,4,5-trihydroxy-2-tetrahydropyranyl]methyl ester广藿香;藿香;甘松;少边花白莱氏菊;多边花白莱氏菊;膜质菊;匙叶甘松;白莱氏菊;香膜质菊Hymenoxys odorataHUO XIANG;GAN SONG;SHAO BIAN HUA BAI LAI SHI JU;DUO BIAN HUA BAI LAI SHI JU;MO ZHI JU;SHI YE GAN SONG;BAI LAI SHI JU;XIANG MO ZHI JUCabIin PatchouIi;Wrinkled Gianthyssop ;Chinese Nardostachys;Fewradiate Bailai’s Chrysanthemum*;Manyradiate Bailai’s Chrysanthemum*;Spoonleaf Nardostachys ;BaiIai's Chrysanthemum

Cross References

Trusted external identifiers retained for this final record.

Cas

26836-43-1

Herb

HBIN038968

Npass

NPC65664

Tcmid

16721

Tcmsp

MOL004103

Sym Map

SMIT06078SMIT17116

Tcm Id

20112114124943

Pub Chem

161538

Tcmbank

TCMBANKIN032348TCMBANKIN056887

Etcm Ingredient

Paucin

Itcmdb Generated

ITX-INGREDIENT-6DBA9C2C5A5CITX-INGREDIENT-350BE58887B8

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C23H32O10/c1-9-5-13-12(10(2)21(29)31-13)7-23(4)16(25)6-14(17(9)23)32-22-20(28)19(27)18(26)15(33-22)8-30-11(3)24/h9,12-15,17-20,22,26-28H,2,5-8H2,1,3-4H3/t9-,12-,13-,14+,15-,17-,18-,19+,20-,22-,23-/m1/s1

Mol Wt

468.4990000000003

Cas Id

26836-43-1

Smiles

CC1CC2C(CC3(C1C(CC3=O)OC4C(C(C(C(O4)COC(=O)C)O)O)O)C)C(=C)C(=O)O2

Mol Log P

-0.1346999999999985

Version

v1,v2

In Ch Ikey

GUDGKGBWXIZDPA-ZOWPBZTMSA-N

Ob Score

27.33927.33946427.33946426

Suppress

Tcm Name

广藿香;藿香;甘松;少边花白莱氏菊;多边花白莱氏菊;膜质菊;匙叶甘松;白莱氏菊;香膜质菊

Tcm Name2

Hymenoxys odorataHUO XIANG;GAN SONG;SHAO BIAN HUA BAI LAI SHI JU;DUO BIAN HUA BAI LAI SHI JU;MO ZHI JU;SHI YE GAN SONG;BAI LAI SHI JU;XIANG MO ZHI JU

Mol2 Path

/TCM_database/2003_3d_all/6656.mol2

Reference

5658;5, 658

Num Hdonors

Tcm Name En

CabIin PatchouIi;Wrinkled Gianthyssop ;Chinese Nardostachys;Fewradiate Bailai’s Chrysanthemum*;Manyradiate Bailai’s Chrysanthemum*;Spoonleaf Nardostachys ;BaiIai's Chrysanthemum

Drug Likeness

0.376

Num Hacceptors

Isomeric Smiles

C[C@@H]1C[C@@H]2[C@H](C[C@]3([C@H]1[C@H](CC3=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)O)O)O)C)C(=C)C(=O)O2

Molecule Weight

468.55

Canonical Smiles

CC1CC2C(CC3(C1C(CC3=O)OC4C(C(C(C(O4)COC(=O)C)O)O)O)C)C(=C)C(=O)O2

Herb Alias Names

26836-43-1[(2R,3S,4S,5R,6R)-6-[[(3aR,5R,5aS,6S,8aS,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetateAC1L4PM8KST-1A3793KST-1A3794CHEBI:7943DTXSID40181327C09525Q27107632

Molecular Weight

468.200

Molecular Weight

468.49

Molecular Formula

C23H32O10

Molecular Formula

C23H32O10

Molecular Formula

C23H32O10

Num Rotatable Bonds

Link Ingredient Id

6078.0

Fda Maximum Daily Dose (Fdamdd)

0.044

Quantitative Estimate Of Drug Likeness（Qed）

0.376