IngredientID 5829

C13837

C30H48O3

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Herb: 3Ingredient: 1Target: 14Links: 26

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 5829
Core Entity Id: 9666
Source Entity Count: 1
Preferred Name: C13837
Name En
Pubchem Id: 118701495
Smiles Canonical: C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C(=O)C2([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C3([H])[H])[C@@]34C([H ])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]5([H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@@]1([H])O[H]
Molecular Formula: C30H48O3
Molecular Weight: 456.7110
Inchikey: CROUPKILZUPLQA-ITVSDQETSA-N
Inchi: InChI=1S/C30H48O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-23,31-32H,9-18H2,1-7H3/t20-,21+,22+,23-,26+,27-,28+,29+,30+/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]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(CC8=O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O
Cas Id: 117210-14-7
Ob Score: 14.0517
Mol Logp: 0.9128
Num H Donors: 10
Num H Acceptors: 17
Num Rotatable Bonds: 1
Drug Likeness: 0.1140
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

(4Ar,6Ar,6As,6Br,8Ar,9S,10S,12Ar,14Bs)-10-Hydroxy-2,2,4A,6A,6B,9,12A-Heptamethyl-9-Methylol-3,5,6,6A,7,8,8A,10,11,12,13,14B-Dodecahydro-1H-Picen-4-One

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

C13837

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Soyasapogenol E

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(4Ar,6Ar,6As,6Br,8Ar,9S,10S,12Ar,14Bs)-10-Hydroxy-2,2,4A,6A,6B,9,12A-Heptamethyl-9-Methylol-3,5,6,6A,7,8,8A,10,11,12,13,14B-Dodecahydro-1H-Picen-4-One

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-hydroxy-2,2,4a,6a,6b,9,12a-heptamethyl-9-methylol-3,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-4-one

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-hydroxy-2,2,4a,6a,6b,9,12a-heptamethyl-9-methylol-3,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-4-one

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(4ar,6ar,6as,6br,8ar,9s,10s,12ar,14bs)-10-hydroxy-2,2,4a,6a,6b,9,12a-heptamethyl-9-methylol-3,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1h-picen-4-one

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(4ar,6ar,6as,6br,8ar,9s,10s,12ar,14bs)-10-hydroxy-2,2,4a,6a,6b,9,12a-heptamethyl-9-methylol-3,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1h-picen-4-one

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

3-o-[alpha-l-rhamnopyranosyl(1→2)-beta-d-galacto-pyranosyl(1→2)-beta-d-glucuronopyranosyl]soyasapogenol e

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

3-o-[alpha-l-rhamnopyranosyl(1→2)-beta-d-galacto-pyranosyl(1→2)-beta-d-glucuronopyranosyl]soyasapogenol e

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

C13837

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

C13837

Role

preferred

Source

TCMBank

Preferred

Yes

Name

C13837

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

C13837

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

C13837

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Dehydrosoyasaponin I

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Dehydrosoyasaponin i

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Dehydrosoyasaponin i

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Soyasapogenol E

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Soyasapogenol E

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Soyasapogenol E

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Soyasapogenol e

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Soyasapogenol e

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

dehydrosoyasaponin i

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

Role

alias

Source

itcmdb_public

Preferred

Name

(3beta)-3,24-dihydroxyolean-12-en-22-one

Role

alias

Source

itcmdb_public

Preferred

Name

(3beta)-3,24-dihydroxyolean-12-en-22-one

Role

alias

Source

HERB_v2

Preferred

Name

(4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-3,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

(4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-3,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

(4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-3,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-4-one

Role

alias

Source

TCMBank

Preferred

Name

117210-14-7

Role

alias

Source

itcmdb_public

Preferred

Name

117210-14-7

Role

alias

Source

HERB_v2

Preferred

Name

413AYB79AH

Role

alias

Source

itcmdb_public

Preferred

Name

413AYB79AH

Role

alias

Source

HERB_v2

Preferred

Name

6750-59-0

Role

alias

Source

HERB_v2

Preferred

Name

6750-59-0

Role

alias

Source

itcmdb_public

Preferred

Name

C13837

Role

alias

Source

HERB_v2

Preferred

Name

C13837

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:34668

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:34668

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:62444

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:62444

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL5282884

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL5282884

Role

alias

Source

HERB_v2

Preferred

Name

DHS-I

Role

alias

Source

HERB_v2

Preferred

Name

DHS-I

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID501315136

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID501315136

Role

alias

Source

HERB_v2

Preferred

Name

Dehydrosoyasaponin I

Role

alias

Source

itcmdb_public

Preferred

Name

Dehydrosoyasaponin I

Role

alias

Source

HERB_v2

Preferred

Name

Olean-12-en-22-one, 3,23-dihydroxy-, (3beta,4beta)-

Role

alias

Source

HERB_v2

Preferred

Name

Olean-12-en-22-one, 3,23-dihydroxy-, (3beta,4beta)-

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL19798149

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL19798149

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL396588

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL396588

Role

alias

Source

HERB_v2

Preferred

Name

Soyasapogenol E

Role

alias

Source

HERB_v2

Preferred

Name

Soyasapogenol E

Role

alias

Source

itcmdb_public

Preferred

Name

Soyasaponin Be

Role

alias

Source

HERB_v2

Preferred

Name

Soyasaponin Be

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-413AYB79AH

Role

alias

Source

HERB_v2

Preferred

Name

UNII-413AYB79AH

Role

alias

Source

itcmdb_public

Preferred

Name

soyasapogenol e

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(4Ar,6Ar,6As,6Br,8Ar,9S,10S,12Ar,14Bs)-10-Hydroxy-2,2,4A,6A,6B,9,12A-Heptamethyl-9-Methylol-3,5,6,6A,7,8,8A,10,11,12,13,14B-Dodecahydro-1H-Picen-4-OneSoyasapogenol E3-o-[alpha-l-rhamnopyranosyl(1→2)-beta-d-galacto-pyranosyl(1→2)-beta-d-glucuronopyranosyl]soyasapogenol eDehydrosoyasaponin I(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid(3beta)-3,24-dihydroxyolean-12-en-22-one(4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-3,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-4-one117210-14-7413AYB79AH6750-59-0CHEBI:34668CHEBI:62444CHEMBL5282884DHS-IDTXSID501315136Olean-12-en-22-one, 3,23-dihydroxy-, (3beta,4beta)-SCHEMBL19798149SCHEMBL396588Soyasaponin BeUNII-413AYB79AH

Cross References

Trusted external identifiers retained for this final record.

Cas

117210-14-76750-59-0

Herb

HBIN009089HBIN010230HBIN019213HBIN023081HBIN044431

Npass

NPC120116NPC1836NPC213412

Tcmid

1869120104

Tcmsp

MOL003650MOL003651MOL009742

Sym Map

SMIT05689SMIT05690SMIT10828

Tcm Id

249885087

Pub Chem

11870149513356220513632872656760

Tcmbank

TCMBANKIN006837TCMBANKIN008262TCMBANKIN013264TCMBANKIN051520TCMBANKIN060180

Etcm Ingredient

(4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-hydroxy-2,2,4a,6a,6b,9,12a-heptamethyl-9-methylol-3,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-4-oneC13837Dehydrosoyasaponin ISoyasapogenol E

Itcmdb Generated

ITX-INGREDIENT-304244D22A3DITX-INGREDIENT-360377182200ITX-INGREDIENT-57978FAB1786ITX-INGREDIENT-92E017D8E424ITX-INGREDIENT-A9E2B05F1DED

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C30H48O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-23,31-32H,9-18H2,1-7H3/t20-,21+,22+,23-,26+,27-,28+,29+,30+/m0/s1InChI=1S/C48H76O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-26,28-38,40-42,49-50,52-58H,10-20H2,1-8H3,(H,59,60)/t21-,23-,24+,25+,26+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1

Mol Wt

456.7110000000003941.1180000000004

Smiles

C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C(=O)C2([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C3([H])[H])[C@@]34C([H ])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]5([H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@@]1([H])O[H]CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(=O)C1)C)C)C)(C)CO)O)C)CCC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8=O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O

Mol Log P

0.9128000000000066.320300000000009

Version

v1,v2

In Ch Ikey

CROUPKILZUPLQA-ITVSDQETSA-NFNRBOAGVUNHDIL-LMZUXBMISA-N

Ob Score

14.0517365914.05173714.0523.0049413.0049413513.00537.63937.6391667137.639167

Suppress

Tcm Name

黑大豆

Tcm Name2

HEI DA DOU

Mol2 Path

/TCM_database/2003_3d_all/7830.mol2

Reference

Num Hdonors

102

Tcm Name En

BIack Soyabean

Drug Likeness

0.1140.454

Num Hacceptors

173

Isomeric Smiles

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(CC8=O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)OC[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5=O)(C)C)C)C)C)(C)CO)O

Molecule Weight

456.78941.24

Canonical Smiles

CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(=O)C1)C)C)C)(C)CO)O)C)CCC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8=O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O

Herb Alias Names

Dehydrosoyasaponin ISoyasaponin Be117210-14-7DHS-I(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acidC13837CHEMBL5282884SCHEMBL19798149CHEBI:34668DTXSID501315136

Molecular Weight

456.360940.500

Molecular Weight

456.7941.11

Molecular Formula

C30H48O3C48H76O18

Molecular Formula

C30H48O3C48H76O18

Molecular Formula

C30H48O3C48H76O18

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.0250.3180.6610.888

Quantitative Estimate Of Drug Likeness（Qed）

0.1140.454