IngredientID 13186

Bupleuroside xiii

C42H70O14

Relationship Network

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

Click a node to open it in a new tab

Herb: 2Ingredient: 1Links: 2

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 13186
Core Entity Id: 17826
Source Entity Count: 1
Preferred Name: Bupleuroside xiii
Name En
Pubchem Id: 162858569
Smiles Canonical: O1[C@](O[C@]2([H])[C@@]([H])(O[H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@@]([H])(O[H])C([H])([H])[C@@]([H])(C(=C([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H] )C4([H])[H])[C@@]4(C([H])([H])O[H])[C@@]([H])(O[H])C5([H])[H])[C@@]56C([H])([H])[H])[C@@]6(C([H])([H])[H])C([H])([H])C7([H])[H])[C@]7([H])[C@@]3(C([H])([H])O[H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H ])[C@]2([H])O[H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])C([H])([H])O[H]
Molecular Formula: C42H70O14
Molecular Weight: 799.0080
Inchikey: WTDAWGUIRRPECW-RHXGZTFBSA-N
Inchi: InChI=1S/C42H70O14/c1-20-28(48)33(56-35-31(51)30(50)29(49)24(17-43)54-35)32(52)36(53-20)55-27-9-10-38(4)25(39(27,5)18-44)8-11-40(6)34(38)23(46)14-21-22-15-37(2,3)12-13-42(22,19-45)26(47)16-41(21,40)7/h15,20-21,23-36,43-52H,8-14,16-19H2,1-7H3/t20-,21-,23-,24-,25-,26+,27+,28+,29-,30+,31-,32-,33+,34-,35+,36+,38+,39+,40-,41-,42-/m1/s1
Isomeric Smiles: C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3[C@@H](C[C@H]5[C@]4(C[C@@H]([C@@]6(C5=CC(CC6)(C)C)CO)O)C)O)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O
Cas Id
Ob Score
Mol Logp: 0.7313
Num H Donors: 10
Num H Acceptors: 14
Num Rotatable Bonds: 7
Drug Likeness: 0.1260
Polar Surface Area: 239.0000
Molecular Volume: 560.0000
Alogp: 0.0000

Names

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

Name

Bupleuroside XIII

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Bupleuroside xiii

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Bupleuroside xiii

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

bupleuroside XIII

Role

preferred

Source

TCMBank

Preferred

Yes

Name

柴胡

Role

TCM_name

Source

TCMBank

Preferred

Name

Bupleurum scorzonerifolium

Role

TCM_name2

Source

TCMBank

Preferred

Name

Radix Bupleuri

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aS,6aR,6bR,8S,8aS,14R,14aR,14bS)-8,14-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Role

alias

Source

HERB_v2

Preferred

Name

Role

alias

Source

itcmdb_public

Preferred

Name

197705-31-0

Role

alias

Source

HERB_v2

Preferred

Name

197705-31-0

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL5284063

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL5284063

Role

alias

Source

HERB_v2

Preferred

Name

DA-71815

Role

alias

Source

HERB_v2

Preferred

Name

DA-71815

Role

alias

Source

itcmdb_public

Preferred

Name

E80549

Role

alias

Source

HERB_v2

Preferred

Name

E80549

Role

alias

Source

itcmdb_public

Preferred

Name

1.解表药(28-28)

Role

level1_name

Source

TCMBank

Preferred

Name

exterior-releasing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.发散风热药(12-12)

Role

level2_name

Source

TCMBank

Preferred

Name

wind-heat dispersing

Role

level2_name_en

Source

TCMBank

Preferred

Name

18-oleanene-3,11,16,23,28-pentol; (3beta,11alpha,16beta)-form,3-o-[beta-d-glucopyranosyl-(1→3)-beta-d-fucopyranoside]

Role

preferred

Source

itcmdb_public

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

柴胡Bupleurum scorzonerifoliumRadix Bupleuri(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aS,6aR,6bR,8S,8aS,14R,14aR,14bS)-8,14-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol197705-31-0CHEMBL5284063DA-71815E805491.解表药(28-28)exterior-releasing medicinal2.发散风热药(12-12)wind-heat dispersing18-oleanene-3,11,16,23,28-pentol; (3beta,11alpha,16beta)-form,3-o-[beta-d-glucopyranosyl-(1→3)-beta-d-fucopyranoside]

Cross References

Trusted external identifiers retained for this final record.

Cas

197705-31-0

Herb

HBIN019043HBIN002144

Npass

NPC47417

Tcmid

2755

Tcm Id

9258

Pub Chem

162858569

Tcmbank

TCMBANKIN042683

Etcm Ingredient

Bupleuroside XIII

Itcmdb Generated

ITX-INGREDIENT-6A5A0CB6D97E

Attributes

Merged source attributes and domain-specific metadata.

Alog P

In Ch I

InChI=1S/C42H70O14/c1-20-28(48)33(56-35-31(51)30(50)29(49)24(17-43)54-35)32(52)36(53-20)55-27-9-10-38(4)25(39(27,5)18-44)8-11-40(6)34(38)23(46)14-21-22-15-37(2,3)12-13-42(22,19-45)26(47)16-41(21,40)7/h15,20-21,23-36,43-52H,8-14,16-19H2,1-7H3/t20-,21-,23-,24-,25-,26+,27+,28+,29-,30+,31-,32-,33+,34-,35+,36+,38+,39+,40-,41-,42-/m1/s1

Mol Wt

799.0080000000007

Smiles

O1[C@](O[C@]2([H])[C@@]([H])(O[H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@@]([H])(O[H])C([H])([H])[C@@]([H])(C(=C([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H] )C4([H])[H])[C@@]4(C([H])([H])O[H])[C@@]([H])(O[H])C5([H])[H])[C@@]56C([H])([H])[H])[C@@]6(C([H])([H])[H])C([H])([H])C7([H])[H])[C@]7([H])[C@@]3(C([H])([H])O[H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H ])[C@]2([H])O[H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])C([H])([H])O[H]

37 Flag

C Count

Mol Log P

0.7313000000000027

N Count

O Count

P Count

S Count

In Ch Ikey

WTDAWGUIRRPECW-RHXGZTFBSA-N

Tcm Name

柴胡

Tcm Name2

Bupleurum scorzonerifolium

Mol2 Path

/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/柴胡/Structure/Bupleurum scorzonerifolium/bupleuroside XIII.mol2

Reference

2247

Num Hdonors

Tcm Name En

Radix Bupleuri

Level1 Name

1.解表药(28-28)

Level2 Name

2.发散风热药(12-12)

Num H Donors

Drug Likeness

0.126

Num Hacceptors

Level1 Name En

exterior-releasing medicinal

Level2 Name En

wind-heat dispersing

Isomeric Smiles

C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3[C@@H](C[C@H]5[C@]4(C[C@@H]([C@@]6(C5=CC(CC6)(C)C)CO)O)C)O)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O

Num H Acceptors

Canonical Smiles

CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C(CC5C4(CC(C6(C5=CC(CC6)(C)C)CO)O)C)O)C)C)O)OC7C(C(C(C(O7)CO)O)O)O)O

Herb Alias Names

197705-31-0CHEMBL5284063DA-71815E80549(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aS,6aR,6bR,8S,8aS,14R,14aR,14bS)-8,14-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Molecular Weight

784.460

Molecular Volume

560

Molecular Weight

799

Molecular Formula

C41H68O14

Molecular Formula

C42H70O14

Molecular Formula

C42H70O14

Num Rotatable Bonds

Molecular Polar Surface Area

239

Fda Maximum Daily Dose (Fdamdd)

0.052

Quantitative Estimate Of Drug Likeness（Qed）

0.124