IngredientID 21172

Helixin

C41H66O12

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Herb: 12Ingredient: 1Target: 1Links: 13

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 21172
Core Entity Id: 26719
Source Entity Count: 1
Preferred Name: Helixin
Name En
Pubchem Id: 118701055
Smiles Canonical: CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O
Molecular Formula: C41H66O12
Molecular Weight: 750.9670
Inchikey: KEOITPILCOILGM-LLJOFIFVSA-N
Inchi: InChI=1S/C41H66O12/c1-21-28(44)30(46)31(47)33(51-21)53-32-29(45)24(43)19-50-34(32)52-27-11-12-37(4)25(38(27,5)20-42)10-13-40(7)26(37)9-8-22-23-18-36(2,3)14-16-41(23,35(48)49)17-15-39(22,40)6/h8,21,23-34,42-47H,9-20H2,1-7H3,(H,48,49)/t21-,23-,24-,25+,26+,27-,28-,29-,30+,31+,32+,33-,34-,37-,38-,39+,40+,41-/m0/s1
Isomeric Smiles: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O
Cas Id: 104748-88-1
Ob Score: 9.6295
Mol Logp: 3.5211
Num H Donors: 7
Num H Acceptors: 11
Num Rotatable Bonds: 6
Drug Likeness: 0.1550
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Helixin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Helixin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Helixin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Helixin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Sapindoside A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Sapindoside A

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Sapindoside a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Sapindoside a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

sapindoside a

Role

preferred

Source

TCMBank

Preferred

Yes

Name

.alpha.-Hederin

Role

alias

Source

TCMBank

Preferred

Name

10-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

27013-91-8

Role

alias

Source

HERB_v2

Preferred

Name

27013-91-8

Role

alias

Source

itcmdb_public

Preferred

Name

27013-91-8

Role

alias

Source

TCMBank

Preferred

Name

3-{[2-o-(6-deoxyhexopyranosyl)pentopyranosyl]oxy}-23-hydroxyolean-12-en-28-oic acid

Role

alias

Source

TCMBank

Preferred

Name

A)-3-[[2-O-(6-Deoxy-

Role

alias

Source

TCMBank

Preferred

Name

A,4

Role

alias

Source

TCMBank

Preferred

Name

A-L-arabinopyranosyl]oxy]-23-hydroxyolean-12-en-28-oic acid

Role

alias

Source

TCMBank

Preferred

Name

A-L-mannopyranosyl)-

Role

alias

Source

TCMBank

Preferred

Name

AC1L6I0J

Role

alias

Source

TCMBank

Preferred

Name

AC1Q5V6H

Role

alias

Source

TCMBank

Preferred

Name

Akeboside Stc

Role

alias

Source

itcmdb_public

Preferred

Name

Akeboside Stc

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL1980760

Role

alias

Source

TCMBank

Preferred

Name

Glycoside L-E1

Role

alias

Source

itcmdb_public

Preferred

Name

Glycoside L-E1

Role

alias

Source

HERB_v2

Preferred

Name

Hederoside C

Role

alias

Source

HERB_v2

Preferred

Name

Hederoside C

Role

alias

Source

itcmdb_public

Preferred

Name

Helixin

Role

alias

Source

itcmdb_public

Preferred

Name

Helixin

Role

alias

Source

HERB_v2

Preferred

Name

Kalopanaxsaponin A

Role

alias

Source

itcmdb_public

Preferred

Name

Kalopanaxsaponin A

Role

alias

Source

HERB_v2

Preferred

Name

Koronaroside A

Role

alias

Source

HERB_v2

Preferred

Name

Koronaroside A

Role

alias

Source

itcmdb_public

Preferred

Name

NCI60_000155

Role

alias

Source

TCMBank

Preferred

Name

NSC106553

Role

alias

Source

TCMBank

Preferred

Name

Olean-12-en-28-oic acid, (3.beta.,4.alpha.)-

Role

alias

Source

TCMBank

Preferred

Name

Prosapogenin CP3b

Role

alias

Source

itcmdb_public

Preferred

Name

Prosapogenin CP3b

Role

alias

Source

HERB_v2

Preferred

Name

STL454351

Role

alias

Source

TCMBank

Preferred

Name

Sapindoside A

Role

alias

Source

TCMBank

Preferred

Name

Tauroside E

Role

alias

Source

HERB_v2

Preferred

Name

Tauroside E

Role

alias

Source

itcmdb_public

Preferred

Name

alpha-Hederin

Role

alias

Source

HERB_v2

Preferred

Name

alpha-Hederin

Role

alias

Source

itcmdb_public

Preferred

Name

Α-Hederin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Α-hederin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

α-Hederin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

刺楸树皮

Role

TCM_name

Source

TCMBank

Preferred

Name

CI QIU SHU PI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Septemlobate Kalopanax Bark

Role

TCM_name_en

Source

TCMBank

Preferred

Name

alpha-hederin

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Sapindoside A.alpha.-Hederin10-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid27013-91-83-{[2-o-(6-deoxyhexopyranosyl)pentopyranosyl]oxy}-23-hydroxyolean-12-en-28-oic acidA)-3-[[2-O-(6-Deoxy-A,4A-L-arabinopyranosyl]oxy]-23-hydroxyolean-12-en-28-oic acidA-L-mannopyranosyl)-AC1L6I0JAC1Q5V6HAkeboside StcCHEMBL1980760Glycoside L-E1Hederoside CKalopanaxsaponin AKoronaroside ANCI60_000155NSC106553Olean-12-en-28-oic acid, (3.beta.,4.alpha.)-Prosapogenin CP3bSTL454351Tauroside Ealpha-HederinΑ-Hederin刺楸树皮CI QIU SHU PISeptemlobate Kalopanax Bark

Cross References

Trusted external identifiers retained for this final record.

Cas

104748-88-1

Herb

HBIN028973HBIN032010HBIN043082HBIN015537

Npass

NPC174679NPC279554

Tcmid

193012432735505399519275

Tcmsp

MOL001980

Sym Map

SMIT02092SMIT04310SMIT17584SMIT15708

Tcm Id

124614279142801428114282168071680816809168102385170761123711238

Pub Chem

118701055267360670871073296137795128

Tcmbank

TCMBANKIN001950TCMBANKIN060196TCMBANKIN037090

Etcm Ingredient

Sapindoside Aα-Hederin

Itcmdb Generated

ITX-INGREDIENT-5AD9A1C8DC60ITX-INGREDIENT-7BA0B272E6A2

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C41H66O12/c1-21-28(44)30(46)31(47)33(51-21)53-32-29(45)24(43)19-50-34(32)52-27-11-12-37(4)25(38(27,5)20-42)10-13-40(7)26(37)9-8-22-23-18-36(2,3)14-16-41(23,35(48)49)17-15-39(22,40)6/h8,21,23-34,42-47H,9-20H2,1-7H3,(H,48,49)/t21-,23-,24-,25+,26+,27-,28-,29-,30+,31+,32+,33-,34-,37-,38-,39+,40+,41-/m0/s1

Mol Wt

750.9670000000006

Cas Id

104748-88-1

Smiles

CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O

Mol Log P

3.521100000000005

Version

v1,v2

In Ch Ikey

KEOITPILCOILGM-LLJOFIFVSA-N

Ob Score

9.629505829.6295069.63

Suppress

Tcm Name

刺楸树皮

Tcm Name2

CI QIU SHU PI

Mol2 Path

/TCM_database/2007_3d_all/09276.mol2

Reference

6, 660, 3530, 4212, 4416, 4993

Num Hdonors

Tcm Name En

Septemlobate Kalopanax Bark

Drug Likeness

0.155

Num Hacceptors

Isomeric Smiles

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O

Molecule Weight

751.07

Canonical Smiles

CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O

Herb Alias Names

alpha-Hederin27013-91-8Kalopanaxsaponin AKoronaroside AHederoside CTauroside EProsapogenin CP3bGlycoside L-E1Akeboside Stc

Molecular Weight

750.460

Molecular Weight

750.96 g/mol751 g/mol

Molecule Formula

C41H66O12

Molecular Formula

C41H66O12

Molecular Formula

C41H66O12

Molecular Formula

C41H66O12

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.481

Quantitative Estimate Of Drug Likeness（Qed）

0.155