IngredientID 3657

3,6-o,o-diacetylsaikosaponin b2

C46H72O15

Relationship Network

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 3657
Core Entity Id: 7251
Source Entity Count: 1
Preferred Name: 3,6-o,o-diacetylsaikosaponin b2
Name En
Pubchem Id: 6325072
Smiles Canonical: CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC5=C6CC(CCC6(C(CC54C)O)CO)(C)C)C)C)O)OC7C(C(C(C(O7)COC(=O)C)O)OC(=O)C)O)O
Molecular Formula: C46H72O15
Molecular Weight: 865.0670
Inchikey: CDDRXFDOMKMHDM-KIPNXPFZSA-N
Inchi: InChI=1S/C46H72O15/c1-23-33(52)37(61-40-36(55)38(58-25(3)50)34(53)28(59-40)20-56-24(2)49)35(54)39(57-23)60-32-13-14-42(6)29(43(32,7)21-47)12-15-44(8)30(42)11-10-26-27-18-41(4,5)16-17-46(27,22-48)31(51)19-45(26,44)9/h10-11,23,28-40,47-48,51-55H,12-22H2,1-9H3/t23-,28-,29?,30?,31-,32+,33+,34-,35-,36-,37+,38+,39+,40+,42+,43+,44-,45-,46?/m1/s1
Isomeric Smiles: C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3(C([C@]2(C)CO)CC[C@@]4(C3C=CC5=C6CC(CCC6([C@@H](C[C@]54C)O)CO)(C)C)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC(=O)C)O)OC(=O)C)O)O
Cas Id
Ob Score: 17.7380
Mol Logp: 2.8222
Num H Donors: 7
Num H Acceptors: 15
Num Rotatable Bonds: 9
Drug Likeness: 0.1310
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

3',6'-O,O-Diacetylsaikosaponin B2

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

3',6'-O,O-Diacetylsaikosaponin B2

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

3',6'-O,O-diacetylsaikosaponin b2

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

3',6'-O,O-diacetylsaikosaponin b2

Role

preferred

Source

TCMBank

Preferred

Yes

Name

3',6'-o,o-diacetylsaikosaponin b2

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

3,6-o,o-diacetylsaikosaponin b2

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

汶川柴胡

Role

TCM_name

Source

TCMBank

Preferred

Name

WEN CHUAN CHAI HU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Wenchuan Thorowax*

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

3',6'-O,O-Diacetylsaikosaponin B2汶川柴胡WEN CHUAN CHAI HUWenchuan Thorowax*

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN007741HBIN007742

Tcmid

5345

Tcmsp

MOL004595

Sym Map

SMIT06485

Pub Chem

6325072

Tcmbank

TCMBANKIN027766TCMBANKIN032824TCMBANKIN036212

Etcm Ingredient

3',6'-O,O-diacetylsaikosaponin b2

Itcmdb Generated

ITX-INGREDIENT-B4CA21617893ITX-INGREDIENT-B7C5E89048C4

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C46H72O15/c1-23-33(52)37(61-40-36(55)38(58-25(3)50)34(53)28(59-40)20-56-24(2)49)35(54)39(57-23)60-32-13-14-42(6)29(43(32,7)21-47)12-15-44(8)30(42)11-10-26-27-18-41(4,5)16-17-46(27,22-48)31(51)19-45(26,44)9/h10-11,23,28-40,47-48,51-55H,12-22H2,1-9H3/t23-,28-,29?,30?,31-,32+,33+,34-,35-,36-,37+,38+,39+,40+,42+,43+,44-,45-,46?/m1/s1

Mol Wt

865.0670000000005

Smiles

CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC5=C6CC(CCC6(C(CC54C)O)CO)(C)C)C)C)O)OC7C(C(C(C(O7)COC(=O)C)O)OC(=O)C)O)O

Mol Log P

2.822200000000003

Version

v1,v2

In Ch Ikey

CDDRXFDOMKMHDM-KIPNXPFZSA-N

Ob Score

17.73817.73821817.73821849

Suppress

Tcm Name

汶川柴胡

Tcm Name2

WEN CHUAN CHAI HU

Mol2 Path

/TCM_database/2007_3d_all/05346.mol2

Reference

2247

Num Hdonors

Tcm Name En

Wenchuan Thorowax*

Drug Likeness

0.131

Num Hacceptors

Isomeric Smiles

C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3(C([C@]2(C)CO)CC[C@@]4(C3C=CC5=C6CC(CCC6([C@@H](C[C@]54C)O)CO)(C)C)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC(=O)C)O)OC(=O)C)O)O

Molecule Weight

865.18

Canonical Smiles

CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC5=C6CC(CCC6(C(CC54C)O)CO)(C)C)C)C)O)OC7C(C(C(C(O7)COC(=O)C)O)OC(=O)C)O)O

Molecular Weight

864.490

Molecular Weight

865.18

Molecular Formula

C46H72O15

Molecular Formula

C46H72O15

Molecular Formula

C46H72O15

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.962

Quantitative Estimate Of Drug Likeness（Qed）

0.131