IngredientID 6856

5beta-hydroxyecdysterone

C27H44O8

Relationship Network

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Herb: 2Ingredient: 1Target: 1Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 6856
Core Entity Id: 10800
Source Entity Count: 1
Preferred Name: 5beta-hydroxyecdysterone
Name En
Pubchem Id: 441833
Smiles Canonical: CC12CCC3C(=CC(=O)C4(C3(CC(C(C4)O)O)C)O)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O
Molecular Formula: C27H44O8
Molecular Weight: 496.6410
Inchikey: GMFLGNRCCFYOKL-ACCCYTKYSA-N
Inchi: InChI=1S/C27H44O8/c1-22(2,32)9-8-20(30)25(5,33)19-7-11-26(34)16-12-21(31)27(35)14-18(29)17(28)13-24(27,4)15(16)6-10-23(19,26)3/h12,15,17-20,28-30,32-35H,6-11,13-14H2,1-5H3/t15-,17-,18+,19-,20+,23+,24+,25+,26+,27+/m0/s1
Isomeric Smiles: C[C@]12CC[C@H]3C(=CC(=O)[C@]4([C@@]3(C[C@@H]([C@@H](C4)O)O)C)O)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O
Cas Id
Ob Score: 17.0828
Mol Logp: 0.9689
Num H Donors: 7
Num H Acceptors: 8
Num Rotatable Bonds: 5
Drug Likeness: 0.2970
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

5beta-Hydroxyecdysterone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

5beta-Hydroxyecdysterone

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

5beta-hydroxyecdysterone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

5beta-hydroxyecdysterone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

水龙骨

Role

TCM_name

Source

TCMBank

Preferred

Name

SHUI LONG GU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Japanese Polypody

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one

Role

alias

Source

HERB_v2

Preferred

Name

(2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one

Role

alias

Source

itcmdb_public

Preferred

Name

(2beta,3beta,5beta,22R)-2,3,5,14,20,22,25-heptahydroxycholest-7-en-6-one

Role

alias

Source

itcmdb_public

Preferred

Name

(2beta,3beta,5beta,22R)-2,3,5,14,20,22,25-heptahydroxycholest-7-en-6-one

Role

alias

Source

HERB_v2

Preferred

Name

18069-14-2

Role

alias

Source

HERB_v2

Preferred

Name

18069-14-2

Role

alias

Source

itcmdb_public

Preferred

Name

2beta,3beta,5beta,14,20,22R,25-Heptahydroxycholest-7-en-6-one

Role

alias

Source

itcmdb_public

Preferred

Name

2beta,3beta,5beta,14,20,22R,25-Heptahydroxycholest-7-en-6-one

Role

alias

Source

HERB_v2

Preferred

Name

Ajugasterone A

Role

alias

Source

itcmdb_public

Preferred

Name

Ajugasterone A

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:28485

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:28485

Role

alias

Source

itcmdb_public

Preferred

Name

Cholest-7-en-6-one, 2,3,5,14,20,22,25-heptahydroxy-, (2beta,3beta,5beta,22R)-

Role

alias

Source

HERB_v2

Preferred

Name

Cholest-7-en-6-one, 2,3,5,14,20,22,25-heptahydroxy-, (2beta,3beta,5beta,22R)-

Role

alias

Source

itcmdb_public

Preferred

Name

Hydroxyecdysterone

Role

alias

Source

itcmdb_public

Preferred

Name

Hydroxyecdysterone

Role

alias

Source

HERB_v2

Preferred

Name

polipodin b

Role

alias

Source

HERB_v2

Preferred

Name

polipodin b

Role

alias

Source

itcmdb_public

Preferred

Name

大花剪秋罗;白毛夏枯草;毛剪秋罗;多足蕨;匍匐筋骨草;鹿草

Role

TCM_name

Source

TCMBank

Preferred

Name

DA HUA JIAN QIU LUO;BAI MAO XIA KU CAO;MAO JIAN QIU LUO;DUO ZU JUE;PU FU JIN GU CAO;LU CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

BriIIiant Campion;Decumbent Bugle;Hairy Campion;Common Polypody;Creeping BugIe;Redflowered Swisscentaury*

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

水龙骨SHUI LONG GUJapanese Polypody(2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one(2beta,3beta,5beta,22R)-2,3,5,14,20,22,25-heptahydroxycholest-7-en-6-one18069-14-22beta,3beta,5beta,14,20,22R,25-Heptahydroxycholest-7-en-6-oneAjugasterone ACHEBI:28485Cholest-7-en-6-one, 2,3,5,14,20,22,25-heptahydroxy-, (2beta,3beta,5beta,22R)-Hydroxyecdysteronepolipodin b大花剪秋罗;白毛夏枯草;毛剪秋罗;多足蕨;匍匐筋骨草;鹿草DA HUA JIAN QIU LUO;BAI MAO XIA KU CAO;MAO JIAN QIU LUO;DUO ZU JUE;PU FU JIN GU CAO;LU CAOBriIIiant Campion;Decumbent Bugle;Hairy Campion;Common Polypody;Creeping BugIe;Redflowered Swisscentaury*

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN011475

Npass

NPC108721

Tcmid

1006531187

Pub Chem

441833

Tcmbank

TCMBANKIN014722TCMBANKIN060103TCMBANKIN051466

Etcm Ingredient

5beta-Hydroxyecdysterone

Itcmdb Generated

ITX-INGREDIENT-6C17643AF688ITX-INGREDIENT-D4F68969929EITX-INGREDIENT-E88CB43694B2

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C27H44O8/c1-22(2,32)9-8-20(30)25(5,33)19-7-11-26(34)16-12-21(31)27(35)14-18(29)17(28)13-24(27,4)15(16)6-10-23(19,26)3/h12,15,17-20,28-30,32-35H,6-11,13-14H2,1-5H3/t15-,17-,18+,19-,20+,23+,24+,25+,26+,27+/m0/s1

Mol Wt

496.6410000000003

Smiles

CC12CCC3C(=CC(=O)C4(C3(CC(C(C4)O)O)C)O)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O[C@@]1([H])(O[H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@@](C([H])([H])[H])(O[H])[C@]([H])(O[H])C([H])([H])C([H])([H])C(O[H])(C([H])([H])[H] )C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]23O[H])C3=C([H])C4=O)[C@@]4(O[H])C([H])([H])[C@@]1([H])O[H]

Mol Log P

0.9689000000000001

In Ch Ikey

GMFLGNRCCFYOKL-ACCCYTKYSA-N

Ob Score

17.082837

Tcm Name

水龙骨

Tcm Name2

SHUI LONG GU

Mol2 Path

/TCM_database/2003_3d_all/4048.mol2

Reference

Num Hdonors

Tcm Name En

Japanese Polypody

Drug Likeness

0.297

Num Hacceptors

Isomeric Smiles

C[C@]12CC[C@H]3C(=CC(=O)[C@]4([C@@]3(C[C@@H]([C@@H](C4)O)O)C)O)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O

Canonical Smiles

CC12CCC3C(=CC(=O)C4(C3(CC(C(C4)O)O)C)O)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O

Herb Alias Names

18069-14-2CHEBI:284852beta,3beta,5beta,14,20,22R,25-Heptahydroxycholest-7-en-6-one(2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one(2beta,3beta,5beta,22R)-2,3,5,14,20,22,25-heptahydroxycholest-7-en-6-oneCholest-7-en-6-one, 2,3,5,14,20,22,25-heptahydroxy-, (2beta,3beta,5beta,22R)-Ajugasterone AHydroxyecdysteronepolipodin b

Molecular Weight

496.300

Molecular Weight

496.6 g/mol

Molecular Formula

C27H44O8

Molecular Formula

C27H44O8

Molecular Formula

C27H44O8

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.955

Quantitative Estimate Of Drug Likeness（Qed）

0.279