IngredientID 31865

Rhodexin a

C29H44O9

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 31865
Core Entity Id: 38610
Source Entity Count: 1
Preferred Name: Rhodexin a
Name En
Pubchem Id: 441868
Smiles Canonical: C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(O[H])C([H])([H])[C@](C([H])([H])[H])([C@]([H])(C2=C([H])C(=O)OC2([H])[H])C([H])([H])C3([H])[H])[C@]34[H])[C@@]4([H])C([H])([H])C5([H])[ H])[C@@]5([H])C([H])([H])[C@]1([H])O[C@@]([H])(O[C@@]6([H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H]
Molecular Formula: C29H44O9
Molecular Weight: 536.6620
Inchikey: HFMLTKBZNAPPNY-CEKKCSHUSA-N
Inchi: InChI=1S/C29H44O9/c1-14-23(32)24(33)25(34)26(37-14)38-17-6-8-27(2)16(11-17)4-5-19-22(27)20(30)12-28(3)18(7-9-29(19,28)35)15-10-21(31)36-13-15/h10,14,16-20,22-26,30,32-35H,4-9,11-13H2,1-3H3/t14-,16+,17-,18+,19+,20+,22+,23-,24+,25+,26-,27-,28+,29-/m0/s1
Isomeric Smiles: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3[C@@H](C[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)O)O
Cas Id
Ob Score
Mol Logp: 1.4269
Num H Donors: 5
Num H Acceptors: 9
Num Rotatable Bonds: 3
Drug Likeness: 0.2670
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Rhodexin A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Rhodexin A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Rhodexin a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Rhodexin a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

万年青根

Role

TCM_name

Source

TCMBank

Preferred

Name

WAN NIAN QING GEN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Omoto Nipponlily Root

Role

TCM_name_en

Source

TCMBank

Preferred

Name

3-[(3S,5R,8R,9S,10S,11R,13R,14S,17R)-11,14-dihydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

Role

alias

Source

HERB_v2

Preferred

Name

Role

alias

Source

itcmdb_public

Preferred

Name

4-((3S,5R,8R,9S,10S,11R,13R,14S,17R)-11,14-dihydroxy-10,13-dimethyl-3-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)furan-2(5H)-one

Role

alias

Source

itcmdb_public

Preferred

Name

Role

alias

Source

HERB_v2

Preferred

Name

5-beta-Card-20(22)-enolide, 3-beta-((6-deoxy-alpha-L-mannopyranosyl)oxy)-11-alpha,14-dihydroxy-

Role

alias

Source

itcmdb_public

Preferred

Name

5-beta-Card-20(22)-enolide, 3-beta-((6-deoxy-alpha-L-mannopyranosyl)oxy)-11-alpha,14-dihydroxy-

Role

alias

Source

HERB_v2

Preferred

Name

545-49-3

Role

alias

Source

HERB_v2

Preferred

Name

545-49-3

Role

alias

Source

itcmdb_public

Preferred

Name

Sarmentogenin 3-O-alpha-L-rhamnoside

Role

alias

Source

itcmdb_public

Preferred

Name

Sarmentogenin 3-O-alpha-L-rhamnoside

Role

alias

Source

HERB_v2

Preferred

Name

Sarmentogenin, 3-(6-deoxy-.alpha.-L-mannopyranoside)

Role

alias

Source

itcmdb_public

Preferred

Name

Sarmentogenin, 3-(6-deoxy-alpha-L-mannopyranoside)

Role

alias

Source

HERB_v2

Preferred

Name

Sarmentogenin-L-rhamnosid

Role

alias

Source

HERB_v2

Preferred

Name

Sarmentogenin-L-rhamnosid

Role

alias

Source

itcmdb_public

Preferred

Name

Sarmentogenin-L-rhamnosid [German]

Role

alias

Source

HERB_v2

Preferred

Name

Sarmentogenin-L-rhamnosid [German]

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

万年青根WAN NIAN QING GENOmoto Nipponlily Root3-[(3S,5R,8R,9S,10S,11R,13R,14S,17R)-11,14-dihydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one4-((3S,5R,8R,9S,10S,11R,13R,14S,17R)-11,14-dihydroxy-10,13-dimethyl-3-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)furan-2(5H)-one5-beta-Card-20(22)-enolide, 3-beta-((6-deoxy-alpha-L-mannopyranosyl)oxy)-11-alpha,14-dihydroxy-545-49-3Sarmentogenin 3-O-alpha-L-rhamnosideSarmentogenin, 3-(6-deoxy-.alpha.-L-mannopyranoside)Sarmentogenin, 3-(6-deoxy-alpha-L-mannopyranoside)Sarmentogenin-L-rhamnosidSarmentogenin-L-rhamnosid [German]

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN042238

Tcmid

18770

Tcm Id

17053

Pub Chem

441868

Tcmbank

TCMBANKIN057104

Etcm Ingredient

Rhodexin A

Itcmdb Generated

ITX-INGREDIENT-1737AEA80FD2ITX-INGREDIENT-1C449FFBD276

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C29H44O9/c1-14-23(32)24(33)25(34)26(37-14)38-17-6-8-27(2)16(11-17)4-5-19-22(27)20(30)12-28(3)18(7-9-29(19,28)35)15-10-21(31)36-13-15/h10,14,16-20,22-26,30,32-35H,4-9,11-13H2,1-3H3/t14-,16+,17-,18+,19+,20+,22+,23-,24+,25+,26-,27-,28+,29-/m0/s1

Mol Wt

536.6620000000004

Smiles

C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(O[H])C([H])([H])[C@](C([H])([H])[H])([C@]([H])(C2=C([H])C(=O)OC2([H])[H])C([H])([H])C3([H])[H])[C@]34[H])[C@@]4([H])C([H])([H])C5([H])[ H])[C@@]5([H])C([H])([H])[C@]1([H])O[C@@]([H])(O[C@@]6([H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H]

Mol Log P

1.4269

In Ch Ikey

HFMLTKBZNAPPNY-CEKKCSHUSA-N

Tcm Name

万年青根

Tcm Name2

WAN NIAN QING GEN

Mol2 Path

/TCM_database/2003_3d_all/7326.mol2

Reference

6658

Num Hdonors

Tcm Name En

Omoto Nipponlily Root

Drug Likeness

0.267

Num Hacceptors

Isomeric Smiles

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3[C@@H](C[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)O)O

Canonical Smiles

CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3C(CC5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)O)O)O

Herb Alias Names

545-49-3Sarmentogenin-L-rhamnosidSarmentogenin 3-O-alpha-L-rhamnosideSarmentogenin-L-rhamnosid [German]3-[(3S,5R,8R,9S,10S,11R,13R,14S,17R)-11,14-dihydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-oneSarmentogenin, 3-(6-deoxy-alpha-L-mannopyranoside)Sarmentogenin, 3-(6-deoxy-.alpha.-L-mannopyranoside)5-beta-Card-20(22)-enolide, 3-beta-((6-deoxy-alpha-L-mannopyranosyl)oxy)-11-alpha,14-dihydroxy-4-((3S,5R,8R,9S,10S,11R,13R,14S,17R)-11,14-dihydroxy-10,13-dimethyl-3-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)furan-2(5H)-one

Molecular Weight

536.300

Molecular Formula

C29H44O9

Molecular Formula

C29H44O8

Molecular Formula

C29H44O9

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.889

Quantitative Estimate Of Drug Likeness（Qed）

0.320