IngredientID 39921

(1r,4s,6s)-6-hydroxycamphorbeta-d-apiofura-nosyl-(1→6)-beta-d-glucopyranoside

C21H34O11

Relationship Network

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

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 39921
Core Entity Id: 77773
Source Entity Count: 1
Preferred Name: (1r,4s,6s)-6-hydroxycamphorbeta-d-apiofura-nosyl-(1→6)-beta-d-glucopyranoside
Name En
Pubchem Id: 10950634
Smiles Canonical: CC1(C2CC(C1(C(=O)C2)C)OC3C(C(C(C(O3)COC4C(C(CO4)(CO)O)O)O)O)O)C
Molecular Formula: C21H34O11
Molecular Weight: 462.4920
Inchikey: VQBKHMVEHKJJPP-CZRMCGNPSA-N
Inchi: InChI=1S/C21H34O11/c1-19(2)9-4-11(23)20(19,3)12(5-9)32-17-15(26)14(25)13(24)10(31-17)6-29-18-16(27)21(28,7-22)8-30-18/h9-10,12-18,22,24-28H,4-8H2,1-3H3/t9-,10-,12+,13-,14+,15-,16+,17+,18-,20+,21-/m1/s1
Isomeric Smiles: C[C@]12[C@H](C[C@H](C1(C)C)CC2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@](CO4)(CO)O)O)O)O)O
Cas Id
Ob Score
Mol Logp: -2.3384
Num H Donors: 6
Num H Acceptors: 11
Num Rotatable Bonds: 6
Drug Likeness: 0.2490
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

(1R,4S,6S)-6-Hydroxycamphor-beta-D-apiofuranosyl-(1->6)--beta-D-glucopyranoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(1r,4s,6s)-6-hydroxycamphorbeta-d-apiofura-nosyl-(1→6)-beta-d-glucopyranoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(1r,4s,6s)-6-hydroxycamphorbeta-d-apiofura-nosyl-(1→6)-beta-d-glucopyranoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

(1R,4S,6S)-6-Hydroxycamphor-beta-D-apiofuranosyl-(1->6)--beta-D-glucopyranoside

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN003143

Npass

NPC68548

Tcmid

9878

Pub Chem

10950634

Etcm Ingredient

(1R,4S,6S)-6-Hydroxycamphor-beta-D-apiofuranosyl-(1->6)--beta-D-glucopyranoside

Itcmdb Generated

ITX-INGREDIENT-D2E54D0DEDB5

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C21H34O11/c1-19(2)9-4-11(23)20(19,3)12(5-9)32-17-15(26)14(25)13(24)10(31-17)6-29-18-16(27)21(28,7-22)8-30-18/h9-10,12-18,22,24-28H,4-8H2,1-3H3/t9-,10-,12+,13-,14+,15-,16+,17+,18-,20+,21-/m1/s1

Mol Wt

462.4920000000002

Mol Log P

-2.338399999999996

In Ch Ikey

VQBKHMVEHKJJPP-CZRMCGNPSA-N

Num Hdonors

Drug Likeness

0.249

Num Hacceptors

Isomeric Smiles

C[C@]12[C@H](C[C@H](C1(C)C)CC2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@](CO4)(CO)O)O)O)O)O

Canonical Smiles

CC1(C2CC(C1(C(=O)C2)C)OC3C(C(C(C(O3)COC4C(C(CO4)(CO)O)O)O)O)O)C

Molecular Weight

462.210

Molecular Formula

C21H34O11

Molecular Formula

C21H34O11

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.874

Quantitative Estimate Of Drug Likeness（Qed）

0.249