IngredientID 34927

Terrestrosin e

C45H74O19

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Herb: 5Ingredient: 1Links: 5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 34927
Core Entity Id: 42010
Source Entity Count: 1
Preferred Name: Terrestrosin e
Name En
Pubchem Id: 101993924
Smiles Canonical: CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)OC1
Molecular Formula: C45H74O19
Molecular Weight: 919.0680
Inchikey: CGORMVKERVDQKF-GWLLPVRHSA-N
Inchi: InChI=1S/C45H74O19/c1-18-7-10-45(57-17-18)19(2)30-26(64-45)12-23-21-6-5-20-11-25(24(49)13-44(20,4)22(21)8-9-43(23,30)3)58-40-37(56)35(54)38(29(16-48)61-40)62-42-39(34(53)32(51)28(15-47)60-42)63-41-36(55)33(52)31(50)27(14-46)59-41/h18-42,46-56H,5-17H2,1-4H3/t18-,19+,20+,21-,22+,23+,24-,25-,26+,27-,28-,29-,30+,31+,32-,33+,34+,35-,36-,37-,38+,39-,40-,41+,42+,43+,44+,45-/m1/s1
Isomeric Smiles: CC1CC[C@@]2(C(C3C(O2)CC4[C@@]3(CCC5C4CCC6[C@@]5(CC([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)C)OC1
Cas Id
Ob Score: 5.4398
Mol Logp: -1.7628
Num H Donors: 11
Num H Acceptors: 19
Num Rotatable Bonds: 9
Drug Likeness: 0.1140
Polar Surface Area: 296.0000
Molecular Volume: 613.0000
Alogp: -1.0000

Names

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

Name

(25R,S)-5Alpha-Spirostane-2Alpha,3Beta-Diol 3-O-[O-Beta-D-Glucopyranosyl-(1-2)-O-Beta-D-Glucopyranosyl-(1-4)-Beta-D-Galactopyranoside]

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(25R,S)-5alpha-spirostane-2alpha,3beta-diol 3-O-{O-beta-D-glucopyranosyl-(1-2)-O-beta-D- glucopyranosyl-(1-4)-beta-D-galactopyranoside}

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(25R,S)-5alpha-spirostane-2alpha,3beta-diol 3-O-{O-beta-D-glucopyranosyl-(1-2)-O-beta-D- glucopyranosyl-(1-4)-beta-D-galactopyranoside}

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(25r,s)-5alpha-spirostane-2alpha,3beta-diol 3-o-[o-beta-d-glucopyranosyl-(1-2)-o-beta-d-glucopyranosyl-(1-4)-beta-d-galactopyranoside]

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(25r,s)-5alpha-spirostane-2alpha,3beta-diol 3-o-[o-beta-d-glucopyranosyl-(1→2)-o-beta-d-glucopyranosyl-(1→4)-beta-d-galactopyranoside]

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Terrestrosin E

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Terrestrosin E

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Terrestrosin e

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Terrestrosin e

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

刺蒺藜

Role

TCM_name

Source

TCMBank

Preferred

Name

荞头

Role

TCM_name

Source

TCMBank

Preferred

Name

薤白

Role

TCM_name

Source

TCMBank

Preferred

Name

Allium chinense

Role

TCM_name2

Source

TCMBank

Preferred

Name

CI JI LI

Role

TCM_name2

Source

TCMBank

Preferred

Name

QIAO TOU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Chinese Onion

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Puncturevine Caltrap

Role

TCM_name_en

Source

TCMBank

Preferred

Name

XIE BAI

Role

TCM_name_en

Source

TCMBank

Preferred

Name

5.理气药(22-22)

Role

level1_name

Source

TCMBank

Preferred

Name

qi-regulating medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(25R,S)-5Alpha-Spirostane-2Alpha,3Beta-Diol 3-O-[O-Beta-D-Glucopyranosyl-(1-2)-O-Beta-D-Glucopyranosyl-(1-4)-Beta-D-Galactopyranoside](25R,S)-5alpha-spirostane-2alpha,3beta-diol 3-O-{O-beta-D-glucopyranosyl-(1-2)-O-beta-D- glucopyranosyl-(1-4)-beta-D-galactopyranoside}(25r,s)-5alpha-spirostane-2alpha,3beta-diol 3-o-[o-beta-d-glucopyranosyl-(1→2)-o-beta-d-glucopyranosyl-(1→4)-beta-d-galactopyranoside]刺蒺藜荞头薤白Allium chinenseCI JI LIQIAO TOUChinese OnionPuncturevine CaltrapXIE BAI5.理气药(22-22)qi-regulating medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN004748HBIN004749HBIN046001

Npass

NPC136730

Tcmid

201962100125262

Tcmsp

MOL004486

Sym Map

SMIT06404SMIT18816

Pub Chem

101993924216078006326079

Tcmbank

TCMBANKIN018013TCMBANKIN027061TCMBANKIN051542TCMBANKIN060508

Etcm Ingredient

(25R,S)-5alpha-Spirostane-2alpha,3beta-diol 3-O-[O-beta-D-glucopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-4)-beta-D-galactopyranoside](25R,S)-5alpha-spirostane-2alpha,3beta-diol 3-O-{O-beta-D-glucopyranosyl-(1-2)-O-beta-D- glucopyranosyl-(1-4)-beta-D-galactopyranoside}Terrestrosin E

Itcmdb Generated

ITX-INGREDIENT-010130A2C483ITX-INGREDIENT-6830E2EABAE5ITX-INGREDIENT-8C81B8692AE8ITX-INGREDIENT-E30536DA8C42ITX-INGREDIENT-EE13350A6870ITX-INGREDIENT-F69C7C37933C

Attributes

Merged source attributes and domain-specific metadata.

Alog P

-1

In Ch I

InChI=1S/C45H74O19/c1-18-7-10-45(57-17-18)19(2)30-26(64-45)12-23-21-6-5-20-11-25(24(49)13-44(20,4)22(21)8-9-43(23,30)3)58-40-37(56)35(54)38(29(16-48)61-40)62-42-39(34(53)32(51)28(15-47)60-42)63-41-36(55)33(52)31(50)27(14-46)59-41/h18-42,46-56H,5-17H2,1-4H3/t18-,19+,20+,21-,22+,23+,24-,25-,26+,27-,28-,29-,30+,31+,32-,33+,34+,35-,36-,37-,38+,39-,40-,41+,42+,43+,44+,45-/m1/s1InChI=1S/C45H74O19/c1-18-7-10-45(57-17-18)19(2)30-26(64-45)12-23-21-6-5-20-11-25(24(49)13-44(20,4)22(21)8-9-43(23,30)3)58-40-37(56)35(54)38(29(16-48)61-40)62-42-39(34(53)32(51)28(15-47)60-42)63-41-36(55)33(52)31(50)27(14-46)59-41/h18-42,46-56H,5-17H2,1-4H3/t18-,19+,20+,21-,22+,23+,24-,25-,26+,27-,28-,29-,30+,31-,32-,33+,34+,35-,36-,37-,38+,39-,40-,41+,42+,43+,44+,45-/m1/s1InChI=1S/C45H74O19/c1-18-7-10-45(57-17-18)19(2)30-26(64-45)12-23-21-6-5-20-11-25(24(49)13-44(20,4)22(21)8-9-43(23,30)3)58-40-37(56)35(54)38(29(16-48)61-40)62-42-39(34(53)32(51)28(15-47)60-42)63-41-36(55)33(52)31(50)27(14-46)59-41/h18-42,46-56H,5-17H2,1-4H3/t18?,19?,20?,21?,22?,23?,24?,25-,26?,27-,28-,29-,30?,31-,32-,33+,34+,35-,36-,37-,38+,39-,40-,41+,42+,43+,44+,45-/m1/s1

Mol Wt

919.0680000000007

Smiles

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)OC1[C@]1([H])(O[H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])[C@]2(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C2([H])[ H])O3)[C@]3([H])C4([H])[H])[C@]45[H])[C@@]5([H])C([H])([H])C6([H])[H])[C@]6([H])C([H])([H])[C@@]1([H])O[C@@]7([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]8([H])[C@]([H])(O[C@@]9([H])[C@]([H])( O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O9)[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O8)[C@@]([H])(C([H])([H])O[H])O7[C@]1([H])(O[H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@]2([H])[C@@]([H])(O[C@]3(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])O3)[C@@]2([ H])C([H])([H])[H])C4([H])[H])[C@]45[H])[C@@]5([H])C([H])([H])C6([H])[H])[C@]6([H])C([H])([H])[C@@]1([H])O[C@@]7([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]8([H])[C@]([H])(O[C@@]9([H])[C@]([H] )(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O9)[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O8)[C@@]([H])(C([H])([H])O[H])O7[C@]1([H])(O[H])[C@@]([H])(O[C@]([H])(O[C@]([H])(C([H])([H])O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(O[C@@]3([H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(O[C@]4([H])C([H])([H])[C@@]5 ([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])[C@@]6(C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])O6)O7)[C@]7([H])C8 ([H])[H])[C@@]89[H])[C@@]9([H])C([H])([H])C5([H])[H])C([H])([H])[C@@]4([H])O[H])[C@]([H])(O[H])[C@@]3([H])O[H])O[C@]([H])(C([H])([H])O[H])[C@@]1([H])O[H]

37 Flag

C Count

Mol Log P

-1.762799999999988

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

CGORMVKERVDQKF-GWLLPVRHSA-NCGORMVKERVDQKF-XRFRAXIISA-NCGORMVKERVDQKF-ZCFZIYACSA-N

Ob Score

5.4398135.4398133695.44

Suppress

Tcm Name

刺蒺藜荞头薤白

Tcm Name2

Allium chinenseCI JI LIQIAO TOU

Mol2 Path

/TCM_database/2003_3d_all/7882.mol2/TCM_database/2003_3d_all/8257.mol2/TCM_database/5.理气药(22-22)/薤白/structure/Allium chinense/(25R,S)-5alpha-spirostane-2alpha,3beta-diol 3-O-{O-beta-D-glucopyranosyl-(1-2)-O-beta-D- glucopyranosyl-(1-4)-beta-D-galactopyranoside}.mol2

Reference

706710

Num Hdonors

Tcm Name En

Chinese OnionPuncturevine Caltrap XIE BAI

Level1 Name

5.理气药(22-22)

Num H Donors

Drug Likeness

0.114

Num Hacceptors

Level1 Name En

qi-regulating medicinal

Isomeric Smiles

CC1CC[C@@]2(C(C3C(O2)CC4[C@@]3(CCC5C4CCC6[C@@]5(CC([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)C)OC1C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)C)OC1C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)C)OC1

Molecule Weight

919.19

Num H Acceptors

Canonical Smiles

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)OC1

Molecular Weight

918.480

Molecular Volume

613

Molecular Weight

919919.19

Molecular Formula

C45H74O19

Molecular Formula

C45H74O19

Molecular Formula

C45H74O19

Num Rotatable Bonds

Link Ingredient Id

6404.0

Num Rotatable Bonds

Molecular Polar Surface Area

296

Fda Maximum Daily Dose (Fdamdd)

0.0050.007

Quantitative Estimate Of Drug Likeness（Qed）

0.114