IngredientID 14857

Clematichinenoside b

C70H114O35

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Herb: 1Ingredient: 1Target: 2Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 14857
Core Entity Id: 19679
Source Entity Count: 1
Preferred Name: Clematichinenoside b
Name En
Pubchem Id: 49799272
Smiles Canonical: CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)OC1C(C(C(CO1)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)C)(C)C)O)O)O)CO)O)O)O
Molecular Formula: C70H114O35
Molecular Weight: 1515.6470
Inchikey: OPDMMMZEWMDDKL-CILBPKMSSA-N
Inchi: InChI=1S/C70H114O35/c1-26-38(75)44(81)49(86)59(95-26)102-54-32(21-72)98-57(52(89)47(54)84)93-23-33-42(79)46(83)51(88)61(100-33)105-64(91)70-17-15-65(3,4)19-29(70)28-9-10-36-66(5)13-12-37(67(6,25-73)35(66)11-14-69(36,8)68(28,7)16-18-70)101-63-56(40(77)30(74)22-92-63)104-62-53(90)55(39(76)27(2)96-62)103-58-48(85)43(80)34(24-94-58)99-60-50(87)45(82)41(78)31(20-71)97-60/h9,26-27,29-63,71-90H,10-25H2,1-8H3/t26-,27-,29-,30-,31+,32+,33+,34+,35+,36+,37-,38-,39-,40-,41+,42+,43+,44+,45-,46-,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58-,59-,60-,61-,62-,63-,66-,67-,68+,69+,70-/m0/s1
Isomeric Smiles: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O[C@H]1[C@@H]([C@@H]([C@@H](CO1)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O
Cas Id: 165245-12-5
Ob Score
Mol Logp: -6.2569
Num H Donors: 20
Num H Acceptors: 35
Num Rotatable Bonds: 18
Drug Likeness: 0.0340
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Clematichinenoside b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Clematichinenoside b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

clematichinenoside B

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

clematichinenoside b

Role

preferred

Source

TCMBank

Preferred

Yes

Name

165245-12-5

Role

alias

Source

itcmdb_public

Preferred

Name

165245-12-5

Role

alias

Source

HERB_v2

Preferred

Name

3-O-glucopyranosyl-1-4-ribopyranosyl-1-3-rhamnopyranosyl-1-2-arabinopyranosylhederagenin 28-O-rhamnopyranosyl-1-4-glucopyranosyl-1-6-glucopyranosyl ester

Role

alias

Source

itcmdb_public

Preferred

Name

3-O-glucopyranosyl-1-4-ribopyranosyl-1-3-rhamnopyranosyl-1-2-arabinopyranosylhederagenin 28-O-rhamnopyranosyl-1-4-glucopyranosyl-1-6-glucopyranosyl ester

Role

alias

Source

HERB_v2

Preferred

Name

BDBM50322746

Role

alias

Source

itcmdb_public

Preferred

Name

BDBM50322746

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL1171453

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL1171453

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

165245-12-53-O-glucopyranosyl-1-4-ribopyranosyl-1-3-rhamnopyranosyl-1-2-arabinopyranosylhederagenin 28-O-rhamnopyranosyl-1-4-glucopyranosyl-1-6-glucopyranosyl esterBDBM50322746CHEMBL1171453

Cross References

Trusted external identifiers retained for this final record.

Cas

165245-12-5

Herb

HBIN021086

Npass

NPC71065

Tcm Id

5580

Pub Chem

49799272

Tcmbank

TCMBANKIN015607

Etcm Ingredient

clematichinenoside B

Itcmdb Generated

ITX-INGREDIENT-F99B65A96556

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C70H114O35/c1-26-38(75)44(81)49(86)59(95-26)102-54-32(21-72)98-57(52(89)47(54)84)93-23-33-42(79)46(83)51(88)61(100-33)105-64(91)70-17-15-65(3,4)19-29(70)28-9-10-36-66(5)13-12-37(67(6,25-73)35(66)11-14-69(36,8)68(28,7)16-18-70)101-63-56(40(77)30(74)22-92-63)104-62-53(90)55(39(76)27(2)96-62)103-58-48(85)43(80)34(24-94-58)99-60-50(87)45(82)41(78)31(20-71)97-60/h9,26-27,29-63,71-90H,10-25H2,1-8H3/t26-,27-,29-,30-,31+,32+,33+,34+,35+,36+,37-,38-,39-,40-,41+,42+,43+,44+,45-,46-,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58-,59-,60-,61-,62-,63-,66-,67-,68+,69+,70-/m0/s1

Mol Wt

1515.647000000001

Cas Id

165245-12-5

Smiles

CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)OC1C(C(C(CO1)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)C)(C)C)O)O)O)CO)O)O)O

Mol Log P

-6.256900000000012

In Ch Ikey

OPDMMMZEWMDDKL-CILBPKMSSA-N

Num Hdonors

Drug Likeness

0.034

Num Hacceptors

Isomeric Smiles

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O[C@H]1[C@@H]([C@@H]([C@@H](CO1)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O

Canonical Smiles

CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)OC1C(C(C(CO1)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)C)(C)C)O)O)O)CO)O)O)O

Herb Alias Names

CHEMBL1171453BDBM50322746165245-12-53-O-glucopyranosyl-1-4-ribopyranosyl-1-3-rhamnopyranosyl-1-2-arabinopyranosylhederagenin 28-O-rhamnopyranosyl-1-4-glucopyranosyl-1-6-glucopyranosyl ester

Molecular Weight

1514.710

Molecular Weight

1515.63

Molecular Formula

C70H114O35

Molecular Formula

C70H114O35

Molecular Formula

C70H114O35

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.002

Quantitative Estimate Of Drug Likeness（Qed）

0.034