IngredientID 15029

Tinoside

C20H22O6

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 11Ingredient: 1Target: 7Links: 18

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 15029
Core Entity Id: 19870
Source Entity Count: 1
Preferred Name: Tinoside
Name En
Pubchem Id: 101277255
Smiles Canonical: CC12CCC3C(=O)OC(CC3(C1C4C=CC2(C(=O)O4)O)C)C5=COC=C5
Molecular Formula: C20H22O6
Molecular Weight: 358.3900
Inchikey: AALLCALQGXXWNA-QJNFORGASA-N
Inchi: InChI=1S/C20H22O6/c1-18-9-14(11-5-8-24-10-11)25-16(21)12(18)3-6-19(2)15(18)13-4-7-20(19,23)17(22)26-13/h4-5,7-8,10,12-15,23H,3,6,9H2,1-2H3/t12-,13+,14+,15+,18-,19-,20-/m1/s1
Isomeric Smiles: CC12CCC3C(=O)OC(CC3(C1C4C=CC2(C(=O)O4)OC5C(C(C(C(O5)CO)O)O)O)C)C6=COC=C6
Cas Id: 546-97-4
Ob Score: 13.1087
Mol Logp: 0.3569
Num H Donors: 1
Num H Acceptors: 11
Num Rotatable Bonds: 1
Drug Likeness: 0.3200
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Isocolumbin

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Tinoside

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Tinoside_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Columbin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Columbin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Columbin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Columbin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Columbin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Isocolumbin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Isocolumbin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Isocolumbin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Isocolumbin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Tinoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Tinoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Tinoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Tinoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Tinoside_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Tinoside_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Tinoside_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

tinoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

tinoside_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

青牛胆

Role

TCM_name

Source

TCMBank

Preferred

Name

QING NIU DAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Arrowshaped Tinospora

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1R,2S,3S,5S,8R,11R,12R)-5-(Furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione

Role

alias

Source

HERB_v2

Preferred

Name

(1R,2S,3S,5S,8R,11R,12R)-5-(Furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione

Role

alias

Source

itcmdb_public

Preferred

Name

(1R,4S,4aS,6aR,9R,10aR,10bR)-9-(3-Furanyl)-1,4,4a,5,6,6a,9,10,10a,10b-decahydro-4-hydroxy-4a,10a-dimethyl-1,4-etheno-3H,7H-benzo[1,2-c:3,4-ca(2)]dipyran-3,7-dione

Role

alias

Source

HERB_v2

Preferred

Name

(1R,4S,4aS,6aR,9R,10aR,10bR)-9-(3-Furanyl)-1,4,4a,5,6,6a,9,10,10a,10b-decahydro-4-hydroxy-4a,10a-dimethyl-1,4-etheno-3H,7H-benzo[1,2-c:3,4-ca(2)]dipyran-3,7-dione

Role

alias

Source

itcmdb_public

Preferred

Name

(1S,2S,3S,5S,8S,11R,12S)-5-(Furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione

Role

alias

Source

HERB_v2

Preferred

Name

(1S,2S,3S,5S,8S,11R,12S)-5-(Furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione

Role

alias

Source

itcmdb_public

Preferred

Name

(2S,4AR,6aR,7R,10R,10aS,10bS)-2-(furan-3-yl)-7-hydroxy-6a,10b-dimethyl-4a,5,6,6a,7,10,10a,10b-octahydro-1H-10,7-(epoxymethano)benzo[f]isochromene-4,12(2H)-dione

Role

alias

Source

itcmdb_public

Preferred

Name

(2S,4AR,6aR,7R,10R,10aS,10bS)-2-(furan-3-yl)-7-hydroxy-6a,10b-dimethyl-4a,5,6,6a,7,10,10a,10b-octahydro-1H-10,7-(epoxymethano)benzo[f]isochromene-4,12(2H)-dione

Role

alias

Source

HERB_v2

Preferred

Name

1,4-Etheno-3H,7H-benzo(1,2-c:3,4-c')dipyran-3,7-dione, 9-(3-furanyl)-4-(beta-D-glucopyranosyloxy)-1,4,4a,5,6,6a,9,10,10a,10b-decahydro-4a,10a-dimethyl-, (1R-(1alpha,4beta,4aalpha,6abeta,9beta,10abeta,10balpha))-

Role

alias

Source

itcmdb_public

Preferred

Name

Role

alias

Source

HERB_v2

Preferred

Name

105597-94-2

Role

alias

Source

HERB_v2

Preferred

Name

105597-94-2

Role

alias

Source

itcmdb_public

Preferred

Name

471-54-5

Role

alias

Source

HERB_v2

Preferred

Name

471-54-5

Role

alias

Source

itcmdb_public

Preferred

Name

5-(furan-3-yl)-3,11-dimethyl-12-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione

Role

alias

Source

itcmdb_public

Preferred

Name

5-(furan-3-yl)-3,11-dimethyl-12-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione

Role

alias

Source

HERB_v2

Preferred

Name

546-97-4

Role

alias

Source

TCMBank

Preferred

Name

546-97-4

Role

alias

Source

HERB_v2

Preferred

Name

546-97-4

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS030573585

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS030573585

Role

alias

Source

HERB_v2

Preferred

Name

AKOS037514699

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS037514699

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040760157

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040760157

Role

alias

Source

HERB_v2

Preferred

Name

C09077

Role

alias

Source

HERB_v2

Preferred

Name

C09077

Role

alias

Source

itcmdb_public

Preferred

Name

C09077

Role

alias

Source

TCMBank

Preferred

Name

C17508

Role

alias

Source

HERB_v2

Preferred

Name

C17508

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:3829

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:3829

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:81144

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:81144

Role

alias

Source

HERB_v2

Preferred

Name

CS-0022977

Role

alias

Source

HERB_v2

Preferred

Name

CS-0022977

Role

alias

Source

itcmdb_public

Preferred

Name

Columbin glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Columbin glucoside

Role

alias

Source

HERB_v2

Preferred

Name

Compound NP-005198

Role

alias

Source

itcmdb_public

Preferred

Name

Compound NP-005198

Role

alias

Source

HERB_v2

Preferred

Name

DA-64529

Role

alias

Source

itcmdb_public

Preferred

Name

DA-64529

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID20909622

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID20909622

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID401099705

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID401099705

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID70969857

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID70969857

Role

alias

Source

itcmdb_public

Preferred

Name

FS-9823

Role

alias

Source

HERB_v2

Preferred

Name

FS-9823

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N0389

Role

alias

Source

HERB_v2

Preferred

Name

HY-N0389

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N3050

Role

alias

Source

HERB_v2

Preferred

Name

HY-N3050

Role

alias

Source

itcmdb_public

Preferred

Name

ISOCOLUMBIN

Role

alias

Source

HERB_v2

Preferred

Name

ISOCOLUMBIN

Role

alias

Source

itcmdb_public

Preferred

Name

Isocolumbin glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Isocolumbin glucoside

Role

alias

Source

HERB_v2

Preferred

Name

Palmatoside C

Role

alias

Source

itcmdb_public

Preferred

Name

Palmatoside C

Role

alias

Source

HERB_v2

Preferred

Name

Palmatoside D

Role

alias

Source

itcmdb_public

Preferred

Name

Palmatoside D

Role

alias

Source

HERB_v2

Preferred

Name

Q-100497

Role

alias

Source

HERB_v2

Preferred

Name

Q-100497

Role

alias

Source

itcmdb_public

Preferred

Name

Q27155101

Role

alias

Source

HERB_v2

Preferred

Name

Q27155101

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL2153783

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL2153783

Role

alias

Source

itcmdb_public

Preferred

Name

Tinosporin

Role

alias

Source

TCMBank

Preferred

Name

columbin

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

IsocolumbinTinoside_QtColumbin青牛胆QING NIU DANArrowshaped Tinospora(1R,2S,3S,5S,8R,11R,12R)-5-(Furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione(1R,4S,4aS,6aR,9R,10aR,10bR)-9-(3-Furanyl)-1,4,4a,5,6,6a,9,10,10a,10b-decahydro-4-hydroxy-4a,10a-dimethyl-1,4-etheno-3H,7H-benzo[1,2-c:3,4-ca(2)]dipyran-3,7-dione(1S,2S,3S,5S,8S,11R,12S)-5-(Furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione(2S,4AR,6aR,7R,10R,10aS,10bS)-2-(furan-3-yl)-7-hydroxy-6a,10b-dimethyl-4a,5,6,6a,7,10,10a,10b-octahydro-1H-10,7-(epoxymethano)benzo[f]isochromene-4,12(2H)-dione1,4-Etheno-3H,7H-benzo(1,2-c:3,4-c')dipyran-3,7-dione, 9-(3-furanyl)-4-(beta-D-glucopyranosyloxy)-1,4,4a,5,6,6a,9,10,10a,10b-decahydro-4a,10a-dimethyl-, (1R-(1alpha,4beta,4aalpha,6abeta,9beta,10abeta,10balpha))-105597-94-2471-54-55-(furan-3-yl)-3,11-dimethyl-12-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione546-97-4AKOS030573585AKOS037514699AKOS040760157C09077C17508CHEBI:3829CHEBI:81144CS-0022977Columbin glucosideCompound NP-005198DA-64529DTXSID20909622DTXSID401099705DTXSID70969857FS-9823HY-N0389HY-N3050Isocolumbin glucosidePalmatoside CPalmatoside DQ-100497Q27155101SCHEMBL2153783Tinosporin

Cross References

Trusted external identifiers retained for this final record.

Cas

105661-47-0471-54-5546-97-4

Herb

HBIN021302HBIN030596HBIN046471HBIN046472

Npass

NPC250714

Tcmid

11335213823939

Tcmsp

MOL003610MOL006448MOL006449MOL006450

Sym Map

SMIT05656SMIT08062SMIT08063SMIT08064SMIT14738

Pub Chem

101277255129630588137795424138114285146158961184514185027741882892260362472116544201546173925

Tcmbank

TCMBANKIN000713TCMBANKIN012719TCMBANKIN038174TCMBANKIN040011

Etcm Ingredient

Columbintinoside

Itcmdb Generated

ITX-INGREDIENT-2E576DD7CFDFITX-INGREDIENT-FBDAFC7AC64E

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C20H22O6/c1-18-9-14(11-5-8-24-10-11)25-16(21)12(18)3-6-19(2)15(18)13-4-7-20(19,23)17(22)26-13/h4-5,7-8,10,12-15,23H,3,6,9H2,1-2H3/t12-,13+,14+,15+,18-,19-,20-/m1/s1InChI=1S/C20H22O6/c1-18-9-14(11-5-8-24-10-11)25-16(21)12(18)3-6-19(2)15(18)13-4-7-20(19,23)17(22)26-13/h4-5,7-8,10,12-15,23H,3,6,9H2,1-2H3/t12-,13+,14-,15-,18+,19+,20-/m0/s1InChI=1S/C20H22O6/c1-18-9-14(11-5-8-24-10-11)25-16(21)12(18)3-6-19(2)15(18)13-4-7-20(19,23)17(22)26-13/h4-5,7-8,10,12-15,23H,3,6,9H2,1-2H3/t12-,13-,14+,15+,18-,19-,20+/m0/s1InChI=1S/C26H32O11/c1-24-9-15(12-5-8-33-11-12)34-21(31)13(24)3-6-25(2)20(24)14-4-7-26(25,23(32)36-14)37-22-19(30)18(29)17(28)16(10-27)35-22/h4-5,7-8,11,13-20,22,27-30H,3,6,9-10H2,1-2H3

Mol Wt

358.3900000000001520.5310000000003

Cas Id

546-97-4

Smiles

CC12CCC3C(=O)OC(CC3(C1C4C=CC2(C(=O)O4)O)C)C5=COC=C5

Mol Log P

0.35690000000000072.532700000000001

Version

v1v1,v2

In Ch Ikey

AALLCALQGXXWNA-QJNFORGASA-NAALLCALQGXXWNA-UKFLMKJWSA-NAALLCALQGXXWNA-VBFYFJBNSA-NZHUNNEPKAYTEID-UHFFFAOYSA-N

Ob Score

13.10871113.1087113313.10930.05799430.0579944630.05885.67885.67813485.6781341390.9955176790.99551890.996

Suppress

Tcm Name

青牛胆

Tcm Name2

QING NIU DAN

Mol2 Path

/TCM_database/2007_3d_all/11338.mol2/TCM_database/2007_3d_all/21398.mol2

Reference

660

Num Hdonors

Tcm Name En

Arrowshaped Tinospora

Drug Likeness

0.320.613

Num Hacceptors

116

Isomeric Smiles

CC12CCC3C(=O)OC(CC3(C1C4C=CC2(C(=O)O4)OC5C(C(C(C(O5)CO)O)O)O)C)C6=COC=C6C[C@@]12CC[C@@H]3C(=O)O[C@@H](C[C@]3([C@@H]1[C@@H]4C=C[C@]2(C(=O)O4)O)C)C5=COC=C5C[C@@]12CC[C@H]3C(=O)O[C@@H](C[C@]3([C@@H]1[C@H]4C=C[C@@]2(C(=O)O4)O)C)C5=COC=C5C[C@]12CC[C@H]3C(=O)O[C@H](C[C@@]3([C@H]1[C@@H]4C=C[C@]2(C(=O)O4)O)C)C5=COC=C5

Molecule Weight

358.42520.58

Canonical Smiles

CC12CCC3C(=O)OC(CC3(C1C4C=CC2(C(=O)O4)O)C)C5=COC=C5CC12CCC3C(=O)OC(CC3(C1C4C=CC2(C(=O)O4)OC5C(C(C(C(O5)CO)O)O)O)C)C6=COC=C6

Herb Alias Names

546-97-4(2S,4AR,6aR,7R,10R,10aS,10bS)-2-(furan-3-yl)-7-hydroxy-6a,10b-dimethyl-4a,5,6,6a,7,10,10a,10b-octahydro-1H-10,7-(epoxymethano)benzo[f]isochromene-4,12(2H)-dione(1R,2S,3S,5S,8R,11R,12R)-5-(Furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dioneC09077CHEBI:3829SCHEMBL2153783DTXSID70969857HY-N0389AKOS030573585

Molecular Weight

358.140520.190

Molecular Weight

358.39520.53

Molecule Formula

C20H22O6

Molecular Formula

C20H22O6C26H32O11

Molecular Formula

C20H22O6C26H32O11

Molecular Formula

C20H22O6C26H32O11

Num Rotatable Bonds

Link Ingredient Id

5656.0

Fda Maximum Daily Dose (Fdamdd)

0.1170.825

Quantitative Estimate Of Drug Likeness（Qed）

0.3200.613