IngredientID 9717

Aescigenin

C30H48O5

Relationship Network

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Herb: 2Ingredient: 1Target: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 9717
Core Entity Id: 13969
Source Entity Count: 1
Preferred Name: Aescigenin
Name En
Pubchem Id: 15558431
Smiles Canonical: CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC6C2(C(C1O6)O)CO)C)C)(C)CO)O)C)C
Molecular Formula: C30H48O5
Molecular Weight: 488.7090
Inchikey: LNFFTNDQZFXWHS-OTRNTIHZSA-N
Inchi: InChI=1S/C30H48O5/c1-25(2)13-18-17-7-8-20-26(3)11-10-21(33)27(4,15-31)19(26)9-12-28(20,5)29(17,6)14-22-30(18,16-32)23(34)24(25)35-22/h7,18-24,31-34H,8-16H2,1-6H3/t18-,19+,20+,21-,22+,23-,24+,26-,27+,28+,29+,30-/m0/s1
Isomeric Smiles: C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]5[C@@]6([C@H]4CC([C@@H]([C@@H]6O)O5)(C)C)CO)C)C)(C)CO)O
Cas Id: 17806-68-7
Ob Score: 18.7275
Mol Logp: 4.0717
Num H Donors: 4
Num H Acceptors: 5
Num Rotatable Bonds: 2
Drug Likeness: 0.4400
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Aescigenin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Aescigenin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Aescigenin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Aescigenin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

aescigenin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(1R,3S,4R,7R,8S,9S,12R,13R,17S,20S,21R,22S)-8,22-bis(hydroxymethyl)-3,4,8,12,19,19-hexamethyl-23-oxahexacyclo[18.2.1.03,16.04,13.07,12.017,22]tricos-15-ene-9,21-diol

Role

alias

Source

itcmdb_public

Preferred

Name

(1R,3S,4R,7R,8S,9S,12R,13R,17S,20S,21R,22S)-8,22-bis(hydroxymethyl)-3,4,8,12,19,19-hexamethyl-23-oxahexacyclo[18.2.1.03,16.04,13.07,12.017,22]tricos-15-ene-9,21-diol

Role

alias

Source

HERB_v2

Preferred

Name

17806-68-7

Role

alias

Source

itcmdb_public

Preferred

Name

17806-68-7

Role

alias

Source

HERB_v2

Preferred

Name

Escigenin

Role

alias

Source

itcmdb_public

Preferred

Name

Escigenin

Role

alias

Source

HERB_v2

Preferred

Name

LNFFTNDQZFXWHS-OTRNTIHZSA-N

Role

alias

Source

HERB_v2

Preferred

Name

LNFFTNDQZFXWHS-OTRNTIHZSA-N

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL5094371

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL5094371

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

(1R,3S,4R,7R,8S,9S,12R,13R,17S,20S,21R,22S)-8,22-bis(hydroxymethyl)-3,4,8,12,19,19-hexamethyl-23-oxahexacyclo[18.2.1.03,16.04,13.07,12.017,22]tricos-15-ene-9,21-diol17806-68-7EscigeninLNFFTNDQZFXWHS-OTRNTIHZSA-NSCHEMBL5094371

Cross References

Trusted external identifiers retained for this final record.

Cas

17806-68-7

Herb

HBIN014754

Npass

NPC21656

Tcmid

659

Tcmsp

MOL010896

Sym Map

SMIT11865

Pub Chem

1555843144144285

Tcmbank

TCMBANKIN006152

Etcm Ingredient

Aescigenin

Itcmdb Generated

ITX-INGREDIENT-C9E097AE82DE

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C30H48O5/c1-25(2)13-18-17-7-8-20-26(3)11-10-21(33)27(4,15-31)19(26)9-12-28(20,5)29(17,6)14-22-30(18,16-32)23(34)24(25)35-22/h7,18-24,31-34H,8-16H2,1-6H3/t18-,19+,20+,21-,22+,23-,24+,26-,27+,28+,29+,30-/m0/s1

Mol Wt

488.7090000000003

Cas Id

17806-68-7

Smiles

CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC6C2(C(C1O6)O)CO)C)C)(C)CO)O)C)C

Mol Log P

4.071700000000005

Version

v1,v2

In Ch Ikey

LNFFTNDQZFXWHS-OTRNTIHZSA-N

Ob Score

18.72750818.7275083818.728

Suppress

Num Hdonors

Drug Likeness

0.44

Num Hacceptors

Isomeric Smiles

C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]5[C@@]6([C@H]4CC([C@@H]([C@@H]6O)O5)(C)C)CO)C)C)(C)CO)O

Molecule Weight

488.78

Canonical Smiles

CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC6C2(C(C1O6)O)CO)C)C)(C)CO)O)C)C

Herb Alias Names

17806-68-7(1R,3S,4R,7R,8S,9S,12R,13R,17S,20S,21R,22S)-8,22-bis(hydroxymethyl)-3,4,8,12,19,19-hexamethyl-23-oxahexacyclo[18.2.1.03,16.04,13.07,12.017,22]tricos-15-ene-9,21-diolEscigeninSCHEMBL5094371LNFFTNDQZFXWHS-OTRNTIHZSA-N

Molecular Weight

488.350

Molecular Weight

488.7

Molecular Formula

C30H48O5

Molecular Formula

C30H48O5

Molecular Formula

C30H48O5

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.648

Quantitative Estimate Of Drug Likeness（Qed）

0.440