IngredientID 25505

Makisterone c

C29H48O7

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Herb: 4Ingredient: 1Target: 1Links: 5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 25505
Core Entity Id: 31543
Source Entity Count: 1
Preferred Name: Makisterone c
Name En
Pubchem Id: 24984905
Smiles Canonical: CCC(CC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O)C(C)(C)O
Molecular Formula: C29H48O7
Molecular Weight: 508.6960
Inchikey: CIQDSODCPIIBBH-RUVATRSJSA-N
Inchi: InChI=1S/C29H48O7/c1-7-16(25(2,3)34)12-24(33)28(6,35)23-9-11-29(36)18-13-20(30)19-14-21(31)22(32)15-26(19,4)17(18)8-10-27(23,29)5/h13,16-17,19,21-24,31-36H,7-12,14-15H2,1-6H3/t16-,17+,19+,21-,22+,23+,24-,26-,27-,28-,29-/m1/s1
Isomeric Smiles: CC[C@H](C[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)C(C)(C)O
Cas Id
Ob Score
Mol Logp: 2.4901
Num H Donors: 6
Num H Acceptors: 7
Num Rotatable Bonds: 6
Drug Likeness: 0.3240
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Makisterone C

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Makisterone C

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Makisterone c

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Makisterone c

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

makisterone C

Role

preferred

Source

TCMBank

Preferred

Yes

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

19974-41-5

Role

alias

Source

itcmdb_public

Preferred

Name

19974-41-5

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL2087159

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL2087159

Role

alias

Source

HERB_v2

Preferred

Name

Rapisterone C

Role

alias

Source

HERB_v2

Preferred

Name

Rapisterone C

Role

alias

Source

itcmdb_public

Preferred

Name

Lemmasterone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

罗汉松叶

Role

TCM_name

Source

TCMBank

Preferred

Name

LUO HAN SONG YE

Role

TCM_name2

Source

TCMBank

Preferred

Name

Longleaf Podocarpus Leaf

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(2S,3R,5R,9R,10R,13R,14S,17S)-17-((2R,3R,5R)-5-ethyl-2,3,6-trihydroxy-6-methylheptan-2-yl)-2,3,14-trihydroxy-10,13-dimethyl-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)-17-[(2R,3R,5R)-5-ethyl-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one19974-41-5CHEMBL2087159Rapisterone CLemmasterone罗汉松叶LUO HAN SONG YELongleaf Podocarpus Leaf

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN034300HBIN032865

Npass

NPC296945

Tcmid

3291612615

Sym Map

SMIT25292

Pub Chem

2498490512304990

Tcmbank

TCMBANKIN034708TCMBANKIN037859

Etcm Ingredient

Lemmasterone

Itcmdb Generated

ITX-INGREDIENT-32D0C75D8B87ITX-INGREDIENT-F318B336664D

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C29H48O7/c1-7-16(25(2,3)34)12-24(33)28(6,35)23-9-11-29(36)18-13-20(30)19-14-21(31)22(32)15-26(19,4)17(18)8-10-27(23,29)5/h13,16-17,19,21-24,31-36H,7-12,14-15H2,1-6H3/t16-,17+,19+,21-,22+,23+,24-,26-,27-,28-,29-/m1/s1

Mol Wt

508.6960000000002

Smiles

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

Mol Log P

2.490100000000003

Version

In Ch Ikey

CIQDSODCPIIBBH-RUVATRSJSA-N

Suppress

Tcm Name

罗汉松叶

Tcm Name2

LUO HAN SONG YE

Mol2 Path

/TCM_database/2007_3d_all/12620.mol2

Reference

Num Hdonors

Tcm Name En

Longleaf Podocarpus Leaf

Drug Likeness

0.324

Num Hacceptors

Isomeric Smiles

CC[C@H](C[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)C(C)(C)O

Canonical Smiles

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

Herb Alias Names

Rapisterone C19974-41-5(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R,5R)-5-ethyl-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-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)-17-((2R,3R,5R)-5-ethyl-2,3,6-trihydroxy-6-methylheptan-2-yl)-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-6-oneCHEMBL2087159

Molecular Weight

508.340

Molecular Weight

508.7 g/mol

Molecular Formula

C29H48O7

Molecular Formula

C29H48O7

Molecular Formula

C29H48O7

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.975

Quantitative Estimate Of Drug Likeness（Qed）

0.303