IngredientID 32207

Ruscogenin

C27H42O4

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Herb: 8Ingredient: 1Reference: 2Links: 10

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 32207
Core Entity Id: 38987
Source Entity Count: 1
Preferred Name: Ruscogenin
Name En
Pubchem Id: 441893
Smiles Canonical: C1([H])([H])[C@@]([H])(O[H])[C@@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]4([H])[C@]([H])(O[C@@]5(OC([H])([H])[C@]([H])(C([H])([H])[H])C ([H])([H])C5([H])[H])[C@@]4([H])C([H])([H])[H])C6([H])[H])[C@@]36[H])C([H])([H])[C@@]1([H])O[H]
Molecular Formula: C27H42O4
Molecular Weight: 430.6290
Inchikey: QMQIQBOGXYYATH-IDABPMKMSA-N
Inchi: InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h5,15-16,18-24,28-29H,6-14H2,1-4H3/t15-,16+,18-,19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/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=C6[C@@]5([C@@H](C[C@@H](C6)O)O)C)C)C)OC1
Cas Id
Ob Score
Mol Logp: 4.6847
Num H Donors: 2
Num H Acceptors: 4
Num Rotatable Bonds: 0
Drug Likeness: 0.5480
Polar Surface Area: 59.0000
Molecular Volume: 320.0000
Alogp: 3.0000

Names

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

Name

Ruscogenin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Ruscogenin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Ruscogenin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Ruscogenin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Ruscogenin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

麦门冬

Role

TCM_name

Source

TCMBank

Preferred

Name

Ophiopogon japonicus

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1beta,3beta,25R)-Spirost-5-ene-1,3-diol

Role

alias

Source

HERB_v2

Preferred

Name

(1beta,3beta,25R)-Spirost-5-ene-1,3-diol

Role

alias

Source

itcmdb_public

Preferred

Name

472-11-7

Role

alias

Source

itcmdb_public

Preferred

Name

472-11-7

Role

alias

Source

HERB_v2

Preferred

Name

BXI92R2VUJ

Role

alias

Source

HERB_v2

Preferred

Name

BXI92R2VUJ

Role

alias

Source

itcmdb_public

Preferred

Name

C27H42O4

Role

alias

Source

itcmdb_public

Preferred

Name

C27H42O4

Role

alias

Source

HERB_v2

Preferred

Name

EINECS 207-447-2

Role

alias

Source

itcmdb_public

Preferred

Name

EINECS 207-447-2

Role

alias

Source

HERB_v2

Preferred

Name

RUSCOGENIN [MART.]

Role

alias

Source

itcmdb_public

Preferred

Name

RUSCOGENIN [MART.]

Role

alias

Source

HERB_v2

Preferred

Name

RUSCOGENIN [WHO-DD]

Role

alias

Source

HERB_v2

Preferred

Name

RUSCOGENIN [WHO-DD]

Role

alias

Source

itcmdb_public

Preferred

Name

Ruscorectal (TN)

Role

alias

Source

HERB_v2

Preferred

Name

Ruscorectal (TN)

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-BXI92R2VUJ

Role

alias

Source

HERB_v2

Preferred

Name

UNII-BXI92R2VUJ

Role

alias

Source

itcmdb_public

Preferred

Name

13.补虚药(60-62)

Role

level1_name

Source

TCMBank

Preferred

Name

tonifying and replenishing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

4.补阴药(17-17)

Role

level2_name

Source

TCMBank

Preferred

Name

yin-tonifying medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

麦门冬Ophiopogon japonicus(1beta,3beta,25R)-Spirost-5-ene-1,3-diol472-11-7BXI92R2VUJC27H42O4EINECS 207-447-2RUSCOGENIN [MART.]RUSCOGENIN [WHO-DD]Ruscorectal (TN)UNII-BXI92R2VUJ13.补虚药(60-62)tonifying and replenishing medicinal4.补阴药(17-17)yin-tonifying medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN042644

Npass

NPC177818

Tcmid

19055

Sym Map

SMIT26570

Pub Chem

441893

Tcmbank

TCMBANKIN048426

Etcm Ingredient

Ruscogenin

Itcmdb Generated

ITX-INGREDIENT-100D80CC6199ITX-INGREDIENT-2B2DE7EA4FBC

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h5,15-16,18-24,28-29H,6-14H2,1-4H3/t15-,16+,18-,19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1

Mol Wt

430.6290000000002

Smiles

C1([H])([H])[C@@]([H])(O[H])[C@@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]4([H])[C@]([H])(O[C@@]5(OC([H])([H])[C@]([H])(C([H])([H])[H])C ([H])([H])C5([H])[H])[C@@]4([H])C([H])([H])[H])C6([H])[H])[C@@]36[H])C([H])([H])[C@@]1([H])O[H]

37 Flag

C Count

Mol Log P

4.684700000000006

N Count

O Count

P Count

S Count

Version

In Ch Ikey

QMQIQBOGXYYATH-IDABPMKMSA-N

Suppress

Tcm Name

麦门冬

Mol2 Path

/TCM_database/13.补虚药(60-62)/4.补阴药(17-17)/麦门冬/structure/3D/Ruscogenin.mol2

Num Hdonors

Tcm Name En

Ophiopogon japonicus

Level1 Name

13.补虚药(60-62)

Level2 Name

4.补阴药(17-17)

Num H Donors

Drug Likeness

0.548

Num Hacceptors

Level1 Name En

tonifying and replenishing medicinal

Level2 Name En

yin-tonifying medicinal

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=C6[C@@]5([C@@H](C[C@@H](C6)O)O)C)C)C)OC1

Num H Acceptors

Canonical Smiles

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)O)C)C)C)OC1

Herb Alias Names

472-11-7UNII-BXI92R2VUJBXI92R2VUJC27H42O4Ruscorectal (TN)(1beta,3beta,25R)-Spirost-5-ene-1,3-diolEINECS 207-447-2RUSCOGENIN [MART.]RUSCOGENIN [WHO-DD]

Molecular Weight

430.310

Molecular Volume

320

Molecular Weight

431

Molecular Formula

C27H42O4

Molecular Formula

C27H42O4

Molecular Formula

C27H42O4

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.977

Quantitative Estimate Of Drug Likeness（Qed）

0.548