IngredientID 1128

Inokosterone

C27H44O7

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Herb: 12Ingredient: 1Reference: 1Target: 1Links: 14

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 1128
Core Entity Id: 4447
Source Entity Count: 1
Preferred Name: Inokosterone
Name En
Pubchem Id: 119238
Smiles Canonical: CC(CCC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O)CO
Molecular Formula: C27H44O7
Molecular Weight: 480.6420
Inchikey: JQNVCUBPURTQPQ-GYVHUXHASA-N
Inchi: InChI=1S/C27H44O7/c1-15(14-28)5-6-23(32)26(4,33)22-8-10-27(34)17-11-19(29)18-12-20(30)21(31)13-24(18,2)16(17)7-9-25(22,27)3/h11,15-16,18,20-23,28,30-34H,5-10,12-14H2,1-4H3/t15-,16+,18+,20-,21+,22+,23-,24-,25-,26-,27-/m1/s1
Isomeric Smiles: C[C@H](CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)CO
Cas Id: 15130-85-5
Ob Score: 9.0268
Mol Logp: 1.7115
Num H Donors: 6
Num H Acceptors: 7
Num Rotatable Bonds: 6
Drug Likeness: 0.3400
Polar Surface Area: 138.0000
Molecular Volume: 344.0000
Alogp: 1.0000

Names

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

Name

(25R)-Inokosterone

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(25R)-Inokosterone

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(25r)-inokosterone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(25r)-inokosterone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

2,3,14,20,22,26-hexahydroxycholest-7-en-6-one; (2beta,3beta,5beta,20r,22r,25r)-form

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

2,3,14,20,22,26-hexahydroxycholest-7-en-6-one; (2beta,3beta,5beta,20r,22r,25r)-form

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

25-R inokosterone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

25-r,inokosterone

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Inokosterone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Inokosterone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Inokosterone

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

inokosterone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

东方狗脊; 桑叶; 日本牛膝; 牛膝

Role

TCM_name

Source

TCMBank

Preferred

Name

牛膝

Role

TCM_name

Source

TCMBank

Preferred

Name

DONG FANG GOU JI; SANG YE; NIU XI RI BEN NIU XI; RI BEN NIU XI; NIU XI; SANG YE

Role

TCM_name2

Source

TCMBank

Preferred

Name

NIU XI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Achyranthes bidentata

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Oriental Chain Fern; White Mulberry Leaf; Japanese Achyranthes; Twotooth Achyranthes; White Mulberry

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Twotooth Achyranthes

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(22R,25R)-2beta,3beta,14,20,22,26-hexahydroxy-5beta-cholest-7-en-6-one

Role

alias

Source

itcmdb_public

Preferred

Name

(22R,25R)-2beta,3beta,14,20,22,26-hexahydroxy-5beta-cholest-7-en-6-one

Role

alias

Source

HERB_v2

Preferred

Name

(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(1R,2R,5R)-1,2,6-trihydroxy-1,5-dimethyl-hexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

Role

alias

Source

TCMBank

Preferred

Name

(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,6R)-2,3,7-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

Role

alias

Source

HERB_v2

Preferred

Name

(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,6R)-2,3,7-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

Role

alias

Source

TCMBank

Preferred

Name

(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,6R)-2,3,7-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

Role

alias

Source

itcmdb_public

Preferred

Name

15130-85-5

Role

alias

Source

TCMBank

Preferred

Name

15130-85-5

Role

alias

Source

HERB_v2

Preferred

Name

15130-85-5

Role

alias

Source

itcmdb_public

Preferred

Name

19682-38-3

Role

alias

Source

HERB_v2

Preferred

Name

19682-38-3

Role

alias

Source

itcmdb_public

Preferred

Name

23261-09-8

Role

alias

Source

TCMBank

Preferred

Name

25R-Inokosterone

Role

alias

Source

HERB_v2

Preferred

Name

25R-Inokosterone

Role

alias

Source

itcmdb_public

Preferred

Name

5-beta-Cholest-7-en-6-one, 2-beta,3-beta,14,20,22,26-hexahydroxy-, (22R,25RS)-

Role

alias

Source

HERB_v2

Preferred

Name

5-beta-Cholest-7-en-6-one, 2-beta,3-beta,14,20,22,26-hexahydroxy-, (22R,25RS)-

Role

alias

Source

itcmdb_public

Preferred

Name

C08819

Role

alias

Source

HERB_v2

Preferred

Name

C08819

Role

alias

Source

itcmdb_public

Preferred

Name

C08819

Role

alias

Source

TCMBank

Preferred

Name

C16992

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:27495

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:27495

Role

alias

Source

HERB_v2

Preferred

Name

Callinecdysone A

Role

alias

Source

TCMBank

Preferred

Name

DTXSID30436277

Role

alias

Source

TCMBank

Preferred

Name

DTXSID40164756

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID40164756

Role

alias

Source

HERB_v2

Preferred

Name

Inokosterone

Role

alias

Source

TCMBank

Preferred

Name

Inokosterone

Role

alias

Source

HERB_v2

Preferred

Name

Inokosterone

Role

alias

Source

itcmdb_public

Preferred

Name

8.活血化瘀药(33-33)

Role

level1_name

Source

TCMBank

Preferred

Name

blood-activating and stasis-resolving medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.活血调经药(11-11)

Role

level2_name

Source

TCMBank

Preferred

Name

blood-activating menstruationregulating medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(25R)-Inokosterone2,3,14,20,22,26-hexahydroxycholest-7-en-6-one; (2beta,3beta,5beta,20r,22r,25r)-form25-R inokosterone25-r,inokosterone东方狗脊; 桑叶; 日本牛膝; 牛膝牛膝DONG FANG GOU JI; SANG YE; NIU XI RI BEN NIU XI; RI BEN NIU XI; NIU XI; SANG YENIU XIAchyranthes bidentataOriental Chain Fern; White Mulberry Leaf; Japanese Achyranthes; Twotooth Achyranthes; White MulberryTwotooth Achyranthes(22R,25R)-2beta,3beta,14,20,22,26-hexahydroxy-5beta-cholest-7-en-6-one(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(1R,2R,5R)-1,2,6-trihydroxy-1,5-dimethyl-hexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,6R)-2,3,7-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one15130-85-519682-38-323261-09-825R-Inokosterone5-beta-Cholest-7-en-6-one, 2-beta,3-beta,14,20,22,26-hexahydroxy-, (22R,25RS)-C08819C16992CHEBI:27495Callinecdysone ADTXSID30436277DTXSID401647568.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal2.活血调经药(11-11)blood-activating menstruationregulating medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

15130-85-5

Herb

HBIN003791HBIN004745HBIN030174

Npass

NPC201437NPC233970

Tcmid

1106511066

Tcmsp

MOL012456

Sym Map

SMIT01454SMIT13205SMIT15946

Tcm Id

14751247662476735799029

Pub Chem

119238146157334441828545878991900472

Tcmbank

TCMBANKIN011381TCMBANKIN032127TCMBANKIN045672TCMBANKIN054900

Etcm Ingredient

(25R)-Inokosterone25-R inokosterone25-r,inokosterone25R-inokosterone

Itcmdb Generated

ITX-INGREDIENT-06CE2080B349ITX-INGREDIENT-3943F42DA50DITX-INGREDIENT-51881232E9D1ITX-INGREDIENT-548672EA97F6ITX-INGREDIENT-6C23ED977193ITX-INGREDIENT-E8870484BFE6

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C27H44O7/c1-15(14-28)5-6-23(32)26(4,33)22-8-10-27(34)17-11-19(29)18-12-20(30)21(31)13-24(18,2)16(17)7-9-25(22,27)3/h11,15-16,18,20-23,28,30-34H,5-10,12-14H2,1-4H3/t15-,16+,18+,20-,21+,22+,23-,24-,25-,26-,27-/m1/s1

Mol Wt

480.6420000000002

Cas Id

15130-85-5

Smiles

CC(CCC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O)CO[C@@]1([H])(O[H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@]([C@]([H])([C@@](O[H])([C@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])O[H])C([H])([H]) [H])C([H])([H])C2([H])[H])(C([H])([H])[H])[C@@]23O[H])C3=C([H])C4=O)[C@@]4([H])C([H])([H])[C@@]1([H])O[H][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@]([H])(C([H])([H])O [H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]23O[H])C3=C([H])C4=O)[C@@]4([H])C([H])([H])[C@@]1([H])O[H]

37 Flag

C Count

Mol Log P

1.7115

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

JQNVCUBPURTQPQ-GYVHUXHASA-N

Ob Score

9.026762167

Suppress

Tcm Name

东方狗脊; 桑叶; 日本牛膝; 牛膝牛膝

Tcm Name2

DONG FANG GOU JI; SANG YE; NIU XI RI BEN NIU XI; RI BEN NIU XI; NIU XI; SANG YE NIU XI

Mol2 Path

/TCM_database/2003_3d_all/4279.mol2/TCM_database/2007_3d_all/11068.mol2/TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/牛膝/structure/25-R inokosterone.mol2

Reference

2, 658, 5501, 55054854

Num Hdonors

Tcm Name En

Achyranthes bidentataOriental Chain Fern; White Mulberry Leaf; Japanese Achyranthes; Twotooth Achyranthes; White MulberryTwotooth Achyranthes

Level1 Name

8.活血化瘀药(33-33)

Level2 Name

2.活血调经药(11-11)

Num H Donors

Drug Likeness

0.34

Num Hacceptors

Level1 Name En

blood-activating and stasis-resolving medicinal

Level2 Name En

blood-activating menstruationregulating medicinal

Isomeric Smiles

C[C@H](CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)CO

Molecule Weight

480.71

Num H Acceptors

Canonical Smiles

CC(CCC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O)CO

Molecular Weight

480.310

Molecular Volume

344

Molecular Weight

480.6 g/mol481

Molecule Formula

C27H44O7

Molecular Formula

C27H44O7

Molecular Formula

C27H44O7

Molecular Formula

C27H44O7

Num Rotatable Bonds

Link Ingredient Id

1454.0

Num Rotatable Bonds

Molecular Polar Surface Area

138

Fda Maximum Daily Dose (Fdamdd)

0.9480.9510.955

Quantitative Estimate Of Drug Likeness（Qed）

0.319