IngredientID 31541

Rabdophyllin h

C24H36O9

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 31541
Core Entity Id: 38246
Source Entity Count: 1
Preferred Name: Rabdophyllin h
Name En
Pubchem Id: 128139
Smiles Canonical: C1([H])([H])[C@@]23[C@]([H])([C@]([H])(OC(=O)C([H])([H])[H])[C@](OC2([H])[H])(O[H])[C@@]4([C@]([H])(O[H])[C@]([H])([C@@](O[H])(C([H])([H])OC(C([H])([H])[H])=O)[C@]4([H])O[H])C([H])([H])C5([H])[H])[C@@ ]35[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C1([H])[H]
Molecular Formula: C24H36O9
Molecular Weight: 468.5430
Inchikey: QVVHQFHGOUAXTG-NERXGCNGSA-N
Inchi: InChI=1S/C24H36O9/c1-12(25)31-11-22(29)14-6-7-15-21-9-5-8-20(3,4)16(21)18(33-13(2)26)24(30,32-10-21)23(15,17(14)27)19(22)28/h14-19,27-30H,5-11H2,1-4H3/t14-,15+,16-,17?,18+,19-,21-,22-,23-,24-/m1/s1
Isomeric Smiles: CC(=O)OC[C@]1([C@@H]2CC[C@H]3[C@]45CCCC([C@H]4[C@@H]([C@]([C@@]3([C@@H]1O)C2O)(OC5)O)OC(=O)C)(C)C)O
Cas Id
Ob Score
Mol Logp: 0.5054
Num H Donors: 4
Num H Acceptors: 9
Num Rotatable Bonds: 3
Drug Likeness: 0.4360
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Rabdophyllin H

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Rabdophyllin H

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Rabdophyllin h

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Rabdophyllin h

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

大叶香茶菜

Role

TCM_name

Source

TCMBank

Preferred

Name

DA YE XIANG CHA CAI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Largeleaf Rabdosia

Role

TCM_name_en

Source

TCMBank

Preferred

Name

102641-82-7

Role

alias

Source

itcmdb_public

Preferred

Name

102641-82-7

Role

alias

Source

HERB_v2

Preferred

Name

7,14,15,16-Tetrahydroxy-7,20-epoxykaurane-6,17-diyl diacetate

Role

alias

Source

HERB_v2

Preferred

Name

7,14,15,16-Tetrahydroxy-7,20-epoxykaurane-6,17-diyl diacetate

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID00907969

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID00907969

Role

alias

Source

HERB_v2

Preferred

Name

Kaurane-6,7,14,15,16,17-hexol, 7,20-epoxy-, 6,17-diacetate, (6beta,7alpha,14R,15beta)-

Role

alias

Source

itcmdb_public

Preferred

Name

Kaurane-6,7,14,15,16,17-hexol, 7,20-epoxy-, 6,17-diacetate, (6beta,7alpha,14R,15beta)-

Role

alias

Source

HERB_v2

Preferred

Name

[(1R,2S,5R,6S,7S,8R,9S,10S,11R)-10-acetyloxy-6,7,9,18-tetrahydroxy-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-6-yl]methyl acetate

Role

alias

Source

HERB_v2

Preferred

Name

[(1R,2S,5R,6S,7S,8R,9S,10S,11R)-10-acetyloxy-6,7,9,18-tetrahydroxy-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-6-yl]methyl acetate

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

大叶香茶菜DA YE XIANG CHA CAILargeleaf Rabdosia102641-82-77,14,15,16-Tetrahydroxy-7,20-epoxykaurane-6,17-diyl diacetateDTXSID00907969Kaurane-6,7,14,15,16,17-hexol, 7,20-epoxy-, 6,17-diacetate, (6beta,7alpha,14R,15beta)-[(1R,2S,5R,6S,7S,8R,9S,10S,11R)-10-acetyloxy-6,7,9,18-tetrahydroxy-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-6-yl]methyl acetate

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN041851

Tcmid

18468

Pub Chem

128139

Tcmbank

TCMBANKIN054193

Etcm Ingredient

Rabdophyllin H

Itcmdb Generated

ITX-INGREDIENT-B739068C86CEITX-INGREDIENT-E8987774B531

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C24H36O9/c1-12(25)31-11-22(29)14-6-7-15-21-9-5-8-20(3,4)16(21)18(33-13(2)26)24(30,32-10-21)23(15,17(14)27)19(22)28/h14-19,27-30H,5-11H2,1-4H3/t14-,15+,16-,17?,18+,19-,21-,22-,23-,24-/m1/s1

Mol Wt

468.5430000000002

Smiles

C1([H])([H])[C@@]23[C@]([H])([C@]([H])(OC(=O)C([H])([H])[H])[C@](OC2([H])[H])(O[H])[C@@]4([C@]([H])(O[H])[C@]([H])([C@@](O[H])(C([H])([H])OC(C([H])([H])[H])=O)[C@]4([H])O[H])C([H])([H])C5([H])[H])[C@@ ]35[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C1([H])[H]

Mol Log P

0.5053999999999996

In Ch Ikey

QVVHQFHGOUAXTG-NERXGCNGSA-N

Tcm Name

大叶香茶菜

Tcm Name2

DA YE XIANG CHA CAI

Mol2 Path

/TCM_database/2003_3d_all/7244.mol2

Reference

45, 1409, 4067

Num Hdonors

Tcm Name En

Largeleaf Rabdosia

Drug Likeness

0.436

Num Hacceptors

Isomeric Smiles

CC(=O)OC[C@]1([C@@H]2CC[C@H]3[C@]45CCCC([C@H]4[C@@H]([C@]([C@@]3([C@@H]1O)C2O)(OC5)O)OC(=O)C)(C)C)O

Canonical Smiles

CC(=O)OCC1(C2CCC3C45CCCC(C4C(C(C3(C2O)C1O)(OC5)O)OC(=O)C)(C)C)O

Herb Alias Names

102641-82-7[(1R,2S,5R,6S,7S,8R,9S,10S,11R)-10-acetyloxy-6,7,9,18-tetrahydroxy-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-6-yl]methyl acetateKaurane-6,7,14,15,16,17-hexol, 7,20-epoxy-, 6,17-diacetate, (6beta,7alpha,14R,15beta)-DTXSID009079697,14,15,16-Tetrahydroxy-7,20-epoxykaurane-6,17-diyl diacetate

Molecular Weight

468.240

Molecular Formula

C24H36O9

Molecular Formula

C24H36O9

Molecular Formula

C24H36O9

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.475

Quantitative Estimate Of Drug Likeness（Qed）

0.436