IngredientID 25667

Markogenin

C27H44O4

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab

Herb: 4Ingredient: 1Target: 4Links: 8

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 25667
Core Entity Id: 31724
Source Entity Count: 1
Preferred Name: Markogenin
Name En
Pubchem Id: 101667990
Smiles Canonical: O([H])[C@]1([H])C([H])([H])[C@]2([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])[C@@]3(C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[ H])C([H])([H])O3)O4)[C@]4([H])C5([H])[H])[C@]56[H])[C@@]6([H])C([H])([H])C2([H])[H])C([H])([H])[C@]1([H])O[H]
Molecular Formula: C27H44O4
Molecular Weight: 432.6450
Inchikey: FWCXELAAYFYCSR-XTOHQWFCSA-N
Inchi: InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h15-24,28-29H,5-14H2,1-4H3/t15-,16-,17+,18+,19-,20-,21+,22-,23-,24-,25-,26-,27+/m0/s1
Isomeric Smiles: C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(C[C@@H]([C@@H](C6)O)O)C)C)C)OC1
Cas Id: 562-35-6
Ob Score: 12.8960
Mol Logp: 4.7646
Num H Donors: 2
Num H Acceptors: 4
Num Rotatable Bonds: 0
Drug Likeness: 0.5790
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Markogenin

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Markogenin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Markogenin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Markogenin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Markogenin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Markogenin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Spirostane-2,3-diol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Spirostane-2,3-diol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

知母

Role

TCM_name

Source

TCMBank

Preferred

Name

ZHI MU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Common Anemarrhena

Role

TCM_name_en

Source

TCMBank

Preferred

Name

562-35-6

Role

alias

Source

HERB_v2

Preferred

Name

562-35-6

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS025295412

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS025295412

Role

alias

Source

HERB_v2

Preferred

Name

CS-0892752

Role

alias

Source

itcmdb_public

Preferred

Name

CS-0892752

Role

alias

Source

HERB_v2

Preferred

Name

DA-55237

Role

alias

Source

itcmdb_public

Preferred

Name

DA-55237

Role

alias

Source

HERB_v2

Preferred

Name

HY-N12168

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N12168

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

Spirostane-2,3-diol知母ZHI MUCommon Anemarrhena562-35-6AKOS025295412CS-0892752DA-55237HY-N12168

Cross References

Trusted external identifiers retained for this final record.

Cas

562-35-6

Herb

HBIN034499HBIN044626

Npass

NPC157431

Tcmid

1356240108

Tcmsp

MOL004519

Sym Map

SMIT00206

Tcm Id

2804799

Pub Chem

1016679901230441471431895

Tcmbank

TCMBANKIN056467

Etcm Ingredient

Markogenin

Itcmdb Generated

ITX-INGREDIENT-16B459C5C0F9ITX-INGREDIENT-8588B8D5877B

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h15-24,28-29H,5-14H2,1-4H3/t15-,16-,17+,18+,19-,20-,21+,22-,23-,24-,25-,26-,27+/m0/s1InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h15-24,28-29H,5-14H2,1-4H3/t15?,16-,17?,18+,19-,20-,21?,22?,23-,24-,25-,26-,27+/m0/s1

Mol Wt

432.6450000000002432.6450000000003

Cas Id

562-35-6

Smiles

O([H])[C@]1([H])C([H])([H])[C@]2([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])[C@@]3(C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[ H])C([H])([H])O3)O4)[C@]4([H])C5([H])[H])[C@]56[H])[C@@]6([H])C([H])([H])C2([H])[H])C([H])([H])[C@]1([H])O[H]

Mol Log P

4.7646000000000054.764600000000006

Version

v1,v2

In Ch Ikey

FWCXELAAYFYCSR-XTOHQWFCSA-NFWCXELAAYFYCSR-YVZKGUJGSA-N

Ob Score

12.89612.89614775

Suppress

Tcm Name

知母

Tcm Name2

ZHI MU

Mol2 Path

/TCM_database/2003_3d_all/5214.mol2

Reference

Num Hdonors

Tcm Name En

Common Anemarrhena

Drug Likeness

0.579

Num Hacceptors

Isomeric Smiles

C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(C[C@@H]([C@@H](C6)O)O)C)C)C)OC1C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5[C@@]4(CC(C(C5)O)O)C)C)O[C@]16CCC(CO6)C

Molecule Weight

432.71

Canonical Smiles

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)O)O)C)C)C)OC1

Herb Alias Names

562-35-6HY-N12168DA-55237CS-0892752

Molecular Weight

432.320

Molecule Formula

C27H44O4

Molecular Formula

C27H44O4

Molecular Formula

C27H44O4

Molecular Formula

C27H44O4

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.064

Quantitative Estimate Of Drug Likeness（Qed）

0.579