IngredientID 15700

Isocyasterone

C29H44O8

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Herb: 3Ingredient: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 15700
Core Entity Id: 20618
Source Entity Count: 1
Preferred Name: Isocyasterone
Name En
Pubchem Id: 12305324
Smiles Canonical: [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])(O[H])C([H])([H])[C@]2([H])[C@@]([H])(C([H])([H])[H])OC(=O)[C@]2([H])C([ H])([H])[H])(C([H])([H])[H])O[H])C([H])([H])C3([H])[H])[C@@]34O[H])C4=C([H])C5=O)[C@@]5([H])C([H])([H])[C@@]1([H])O[H]
Molecular Formula: C29H44O8
Molecular Weight: 520.6630
Inchikey: NEFYSBQJYCICOG-PXPORAFISA-N
Inchi: InChI=1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3/t14-,15-,16+,17+,19+,21-,22+,23+,24-,26-,27-,28-,29-/m1/s1
Isomeric Smiles: C[C@@H]1[C@@H]([C@H](OC1=O)C)C[C@H]([C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O)O
Cas Id: 54082-42-7
Ob Score: 11.2040
Mol Logp: 1.8906
Num H Donors: 5
Num H Acceptors: 8
Num Rotatable Bonds: 4
Drug Likeness: 0.3540
Polar Surface Area: 145.0000
Molecular Volume
Alogp

Names

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

Name

Cyasterone; 25-epimer

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Cyasterone; 25-epimer

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Isocyasterone

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Isocyasterone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Isocyasterone

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Isocyasterone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Isocyasterone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

cyasterone; 25-epimer

Role

preferred

Source

TCMBank

Preferred

Yes

Name

台湾筋骨草;麻牛膝

Role

TCM_name

Source

TCMBank

Preferred

Name

TAI WAN JIN GU CAO;MA NIU XI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Taiwan Bugle*;Capitate CyathuIa

Role

TCM_name_en

Source

TCMBank

Preferred

Name

CS-1053604

Role

alias

Source

HERB_v2

Preferred

Name

CS-1053604

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N12864

Role

alias

Source

HERB_v2

Preferred

Name

HY-N12864

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

Cyasterone; 25-epimer台湾筋骨草;麻牛膝TAI WAN JIN GU CAO;MA NIU XITaiwan Bugle*;Capitate CyathuIaCS-1053604HY-N12864

Cross References

Trusted external identifiers retained for this final record.

Cas

54082-42-7

Herb

HBIN022085HBIN030636

Npass

NPC103771

Tcmid

11358

Tcmsp

MOL012291

Sym Map

SMIT13064

Tcm Id

5330

Pub Chem

12305324

Tcmbank

TCMBANKIN024958TCMBANKIN051688

Etcm Ingredient

Isocyasterone

Itcmdb Generated

ITX-INGREDIENT-710747CA8E13ITX-INGREDIENT-8FF5FB4CD7AC

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3/t14-,15-,16+,17+,19+,21-,22+,23+,24-,26-,27-,28-,29-/m1/s1

Mol Wt

520.6630000000004

Cas Id

54082-42-7

Smiles

[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])(O[H])C([H])([H])[C@]2([H])[C@@]([H])(C([H])([H])[H])OC(=O)[C@]2([H])C([ H])([H])[H])(C([H])([H])[H])O[H])C([H])([H])C3([H])[H])[C@@]34O[H])C4=C([H])C5=O)[C@@]5([H])C([H])([H])[C@@]1([H])O[H]

Mol Log P

1.890600000000001

Version

v1,v2

In Ch Ikey

NEFYSBQJYCICOG-PXPORAFISA-N

Ob Score

11.20411.204178

Suppress

Tcm Name

台湾筋骨草;麻牛膝

Tcm Name2

TAI WAN JIN GU CAO;MA NIU XI

Mol2 Path

/TCM_database/2003_3d_all/4389.mol2

Reference

6, 660, 4483

Num Hdonors

Tcm Name En

Taiwan Bugle*;Capitate CyathuIa

Drug Likeness

0.354

Num Hacceptors

Isomeric Smiles

C[C@@H]1[C@@H]([C@H](OC1=O)C)C[C@H]([C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O)O

Molecule Weight

520.73

Canonical Smiles

CC1C(C(OC1=O)C)CC(C(C)(C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)O)O)O

Molecular Weight

520.300

Molecular Weight

520.65

Molecular Formula

C29H44O8

Molecular Formula

C29H44O8

Molecular Formula

C29H44O8

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.952

Quantitative Estimate Of Drug Likeness（Qed）

0.280