IngredientID 19220

Flaccidin b

C41H66O12

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: 19220
Core Entity Id: 24542
Source Entity Count: 1
Preferred Name: Flaccidin b
Name En
Pubchem Id: 362350
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([H])([H])C2([H])[H])[C@@]2(C(=O)O[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])[H])[C@@]1([H])O[C@@]6([H])[C@]([H])(O[C@@]7([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H]) (C([H])([H])O[H])C7([H])[H])C(=O)[C@]([H])(O[H])C([H])([H])O6
Molecular Formula: C41H66O12
Molecular Weight: 750.9670
Inchikey: GXWUEMSASMVWKO-KFYKJMCGSA-N
Inchi: InChI=1S/C41H66O12/c1-36(2)14-16-41(35(48)49)17-15-39(6)21(22(41)18-36)8-9-26-38(5)12-11-27(37(3,4)25(38)10-13-40(26,39)7)52-34-32(28(44)23(43)20-50-34)53-33-31(47)30(46)29(45)24(19-42)51-33/h8,22-34,42-47H,9-20H2,1-7H3,(H,48,49)/t22?,23?,24?,25?,26?,27-,28?,29?,30?,31?,32?,33?,34?,38-,39?,40+,41-/m0/s1
Isomeric Smiles: C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4C3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)O)C)C)(C)C)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)CO)O)O)O
Cas Id
Ob Score
Mol Logp: 3.5211
Num H Donors: 7
Num H Acceptors: 11
Num Rotatable Bonds: 6
Drug Likeness: 0.1550
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Flaccidin B

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Flaccidin B

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Flaccidin b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Flaccidin b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

鹅掌草

Role

TCM_name

Source

TCMBank

Preferred

Name

E ZHANG CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Flaccid Anemone

Role

TCM_name_en

Source

TCMBank

Preferred

Name

NCI60_008243

Role

alias

Source

HERB_v2

Preferred

Name

NCI60_008243

Role

alias

Source

itcmdb_public

Preferred

Name

NSC626094

Role

alias

Source

itcmdb_public

Preferred

Name

NSC626094

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

鹅掌草E ZHANG CAOFlaccid AnemoneNCI60_008243NSC626094

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN026520

Npass

NPC129075

Tcmid

7805

Pub Chem

362350

Tcmbank

TCMBANKIN005823TCMBANKIN059627

Etcm Ingredient

Flaccidin B

Itcmdb Generated

ITX-INGREDIENT-3461B6629654ITX-INGREDIENT-7DCFABA8ECA2

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C41H66O12/c1-36(2)14-16-41(35(48)49)17-15-39(6)21(22(41)18-36)8-9-26-38(5)12-11-27(37(3,4)25(38)10-13-40(26,39)7)52-34-32(28(44)23(43)20-50-34)53-33-31(47)30(46)29(45)24(19-42)51-33/h8,22-34,42-47H,9-20H2,1-7H3,(H,48,49)/t22?,23?,24?,25?,26?,27-,28?,29?,30?,31?,32?,33?,34?,38-,39?,40+,41-/m0/s1

Mol Wt

750.9670000000007

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([H])([H])C2([H])[H])[C@@]2(C(=O)O[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])[H])[C@@]1([H])O[C@@]6([H])[C@]([H])(O[C@@]7([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H]) (C([H])([H])O[H])C7([H])[H])C(=O)[C@]([H])(O[H])C([H])([H])O6CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C2C1)C)C(=O)O)C

Mol Log P

3.521100000000005

In Ch Ikey

GXWUEMSASMVWKO-KFYKJMCGSA-N

Tcm Name

鹅掌草

Tcm Name2

E ZHANG CAO

Mol2 Path

/TCM_database/2003_3d_all/3088.mol2

Reference

4060

Num Hdonors

Tcm Name En

Flaccid Anemone

Drug Likeness

0.155

Num Hacceptors

Isomeric Smiles

C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4C3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)O)C)C)(C)C)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)CO)O)O)O

Canonical Smiles

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C2C1)C)C(=O)O)C

Herb Alias Names

NSC626094NSC-626094NCI60_008243

Molecular Weight

746.460

Molecular Weight

750.96

Molecular Formula

C42H66O11

Molecular Formula

C41H66O12C42H66O11

Molecular Formula

C41H66O12

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.844

Quantitative Estimate Of Drug Likeness（Qed）

0.168