IngredientID 32863

Scorzoneroside b

C47H76O19

Relationship Network

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 32863
Core Entity Id: 39722
Source Entity Count: 1
Preferred Name: Scorzoneroside b
Name En
Pubchem Id: 102331238
Smiles Canonical: CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC5=C6CC(CCC6(C(CC54C)O)CO)(C)C(=O)OCC(C(C(CO)O)O)O)C)C)O)OC7C(C(C(C(O7)CO)O)O)O)O
Molecular Formula: C47H76O19
Molecular Weight: 945.1060
Inchikey: WARVCCYDDIXGPS-DHMACUQCSA-N
Inchi: InChI=1S/C47H76O19/c1-22-32(55)38(66-39-36(59)35(58)34(57)27(18-49)64-39)37(60)40(63-22)65-31-10-11-43(3)28(44(31,4)20-50)9-12-45(5)29(43)8-7-23-24-15-42(2,41(61)62-19-26(53)33(56)25(52)17-48)13-14-47(24,21-51)30(54)16-46(23,45)6/h7-8,22,25-40,48-60H,9-21H2,1-6H3/t22-,25-,26+,27-,28-,29-,30-,31+,32+,33-,34-,35+,36-,37-,38+,39+,40+,42-,43+,44+,45-,46-,47-/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]3C=CC5=C6C[C@](CC[C@@]6([C@@H](C[C@]54C)O)CO)(C)C(=O)OC[C@@H]([C@@H]([C@@H](CO)O)O)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: -1.7211
Num H Donors: 13
Num H Acceptors: 19
Num Rotatable Bonds: 13
Drug Likeness: 0.0720
Polar Surface Area: 326.0000
Molecular Volume: 641.0000
Alogp: -2.0000

Names

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

Name

Scorzoneroside b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Scorzoneroside b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

scorzoneroside B

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

scorzoneroside B

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

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

Aliases

Additional names normalized into the restored final schema.

柴胡Bupleurum scorzonerifoliumRadix Bupleuri1.解表药(28-28)exterior-releasing medicinal2.发散风热药(12-12)wind-heat dispersing

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN043455

Tcmid

19549

Pub Chem

102331238

Tcmbank

TCMBANKIN038839TCMBANKIN060242

Etcm Ingredient

scorzoneroside B

Itcmdb Generated

ITX-INGREDIENT-2573BE86C4E8

Attributes

Merged source attributes and domain-specific metadata.

Alog P

-2

In Ch I

InChI=1S/C47H76O19/c1-22-32(55)38(66-39-36(59)35(58)34(57)27(18-49)64-39)37(60)40(63-22)65-31-10-11-43(3)28(44(31,4)20-50)9-12-45(5)29(43)8-7-23-24-15-42(2,41(61)62-19-26(53)33(56)25(52)17-48)13-14-47(24,21-51)30(54)16-46(23,45)6/h7-8,22,25-40,48-60H,9-21H2,1-6H3/t22-,25-,26+,27-,28-,29-,30-,31+,32+,33-,34-,35+,36-,37-,38+,39+,40+,42-,43+,44+,45-,46-,47-/m1/s1

Mol Wt

945.1060000000008

Smiles

CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC5=C6CC(CCC6(C(CC54C)O)CO)(C)C(=O)OCC(C(C(CO)O)O)O)C)C)O)OC7C(C(C(C(O7)CO)O)O)O)OO1[C@@]([H])(O[C@@]([H])([C@@]([H])(O[H])[C@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])=C([H])C(=C(C([H])([H])[C@@](C(OC([H])([H])[C@@]([H])([C@@]([H])(O[H])[C@@]([ H])(C([H])([H])O[H])O[H])O[H])=O)(C([H])([H])[H])C([H])([H])C3([H])[H])[C@@]3(C([H])([H])O[H])[C@]([H])(O[H])C4([H])[H])[C@@]45C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C6([H])[H])[C@]6([H])[C@@ ]2(C([H])([H])O[H])C([H])([H])[H])O[C@]7([H])C([H])([H])[H])[C@@]7([H])O[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

-1.721099999999992

N Count

O Count

P Count

S Count

In Ch Ikey

WARVCCYDDIXGPS-DHMACUQCSA-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/scorzoneroside B.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

0.072

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]3C=CC5=C6C[C@](CC[C@@]6([C@@H](C[C@]54C)O)CO)(C)C(=O)OC[C@@H]([C@@H]([C@@H](CO)O)O)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=CC5=C6CC(CCC6(C(CC54C)O)CO)(C)C(=O)OCC(C(C(CO)O)O)O)C)C)O)OC7C(C(C(C(O7)CO)O)O)O)O

Molecular Weight

944.500

Molecular Volume

641

Molecular Weight

945945.1 g/mol

Molecular Formula

C47H76O19

Molecular Formula

C47H76O19

Molecular Formula

C47H76O19

Num Rotatable Bonds

Molecular Polar Surface Area

326

Fda Maximum Daily Dose (Fdamdd)

0.734

Quantitative Estimate Of Drug Likeness（Qed）

0.072