ITCMDBv1
IngredientID 931

24s,3beta,11alpha,16beta,24-tetrahydroxycycloartenol-3-o-beta-d-glucopyranosyl-(1-2)-beta-d-glucopyranoside

C42H72O14

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Relationship Network

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
931
Core Entity Id
4229
Source Entity Count
1
Preferred Name
24s,3beta,11alpha,16beta,24-tetrahydroxycycloartenol-3-o-beta-d-glucopyranosyl-(1-2)-beta-d-glucopyranoside
Name En
Pubchem Id
162831408
Smiles Canonical
CC(C)[C@@H](O)CC[C@@H](C)[C@H]1[C@H](O)CC[C@@]2(C)[C@@H]3CC[C@@H]4C(C)(C)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)CC[C@]45C[C@]35[C@H](O)C[C@]12C
Molecular Formula
C42H72O14
Molecular Weight
638.4400
Inchikey
TWIHGBNKFGJGIY-YRVTVSCRSA-N
Inchi
InChI=1S/C43H74O14/c1-20(2)22(46)9-8-21(3)30-23(47)12-14-40(6)27-11-10-26-39(4,5)29(13-15-42(26)19-43(27,42)28(48)16-41(30,40)7)56-38-35(53)36(32(50)25(18-45)55-38)57-37-34(52)33(51)31(49)24(17-44)54-37/h20-38,44-53H,8-19H2,1-7H3/t21-,22+,23-,24-,25-,26-,27+,28-,29-,30+,31-,32-,33+,34-,35-,36+,37+,38+,40+,41-,42+,43-/m1/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
3.0000
Num H Donors
10
Num H Acceptors
14
Num Rotatable Bonds
11
Drug Likeness
Polar Surface Area
239.0000
Molecular Volume
Alogp

Names

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

Name
24S,3beta,11alpha,16beta,24-Tetrahydroxycycloartenol-3-O-beta-D-glucopyranosyl-(1-2)-beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
24S,3beta,11alpha,16beta,24-Tetrahydroxycycloartenol-3-O-beta-D-glucopyranosyl-(1-2)-beta-D-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
24s,3beta,11alpha,16beta,24-tetrahydroxycycloartenol-3-o-beta-d-glucopyranosyl-(1-2)-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
24s,3beta,11alpha,16beta,24-tetrahydroxycycloartenol-3-o-beta-d-glucopyranosyl-(1-2)-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
仙茅
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIAN MAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common CrucuIigo
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

仙茅XIAN MAOCommon CrucuIigo

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN004529
Tcmid
32029
Tcmbank
TCMBANKIN048984
Etcm Ingredient
24S,3beta,11alpha,16beta,24-Tetrahydroxycycloartenol-3-O-beta-D-glucopyranosyl-(1-2)-beta-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-94E6E66448ED

Attributes

Merged source attributes and domain-specific metadata.

Smiles
O([C@]1([H])C([H])([H])C([H])([H])[C@@]2([C@@](C2([H])[H])([C@]([H])(O[H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])(C([H])([H])[H] )C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C3([H])[H])[C@@]34C([H])([H])[H])[C@@]4([H])C([H])([H])C5([H])[H])[C@@]5([H])C1(C([H])([H])[H])C([H])([H])[H])[C@@]6([H])[C@]([H])(O[H])[C@@]([H])(O[C@@]7([H] )[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O7)[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O6
Tcm Name
仙茅
Tcm Name2
XIAN MAO
Mol2 Path
/TCM_database/2003_3d_all/8302.mol2
Reference
884
Tcm Name En
Common CrucuIigo
Molecular Weight
638.440
Molecular Formula
C36H62O9
Molecular Formula
C43H74O14
Molecular Formula
C42H72O14
Fda Maximum Daily Dose (Fdamdd)
0.904
Quantitative Estimate Of Drug Likeness（Qed）
0.198