IngredientID 6906

5-epicanadense

C30H42O12

Relationship Network

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 6906
Core Entity Id: 10856
Source Entity Count: 1
Preferred Name: 5-epicanadense
Name En
Pubchem Id: 100925079
Smiles Canonical: C(C([H])([H])[H])(C([H])([H])[H])([C@@]([C@@]([H])(OC(=O)C([H])([H])[H])\C([H])=C(/C([H])([H])O[H])\[C@@]([H])(O[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])\C(=C(/OC(C([H])([H])[H])=O)\[C@]1([H])OC( =O)C([H])([H])[H])\C([H])([H])[H])([H])C([H])([H])[C@]2([H])OC(=O)C([H])([H])[H])C1=C2C([H])([H])[H]
Molecular Formula: C30H42O12
Molecular Weight: 594.6540
Inchikey: USDGRBIQBGVGOS-IHDQKDFMSA-N
Inchi: InChI=1S/C30H42O12/c1-14-24(38-16(3)32)11-22-26(40-18(5)34)10-21(13-31)23(37)12-25(39-17(4)33)15(2)28(41-19(6)35)29(42-20(7)36)27(14)30(22,8)9/h10,22-26,29,31,37H,11-13H2,1-9H3/b21-10+,28-15-/t22-,23+,24-,25-,26-,29+/m0/s1
Isomeric Smiles: CC1=C2[C@H](/C(=C(/[C@H](C[C@H](/C(=C/[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)/CO)O)OC(=O)C)\C)/OC(=O)C)OC(=O)C
Cas Id
Ob Score
Mol Logp: 2.5962
Num H Donors: 2
Num H Acceptors: 12
Num Rotatable Bonds: 6
Drug Likeness: 0.2620
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

5-Epicanadense

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

5-Epicanadense

Role

preferred

Source

TCMBank

Preferred

Yes

Name

5-epicanadense

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

5-epicanadense

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

加拿大红豆杉

Role

TCM_name

Source

TCMBank

Preferred

Name

JIA NA DA HONG DOU SHAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Canadian Yew

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

加拿大红豆杉JIA NA DA HONG DOU SHANCanadian Yew

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN011529

Tcmid

6849

Pub Chem

100925079

Tcmbank

TCMBANKIN055856

Etcm Ingredient

5-Epicanadense

Itcmdb Generated

ITX-INGREDIENT-6C97EBAB0DFFITX-INGREDIENT-BE9333D13632

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C30H42O12/c1-14-24(38-16(3)32)11-22-26(40-18(5)34)10-21(13-31)23(37)12-25(39-17(4)33)15(2)28(41-19(6)35)29(42-20(7)36)27(14)30(22,8)9/h10,22-26,29,31,37H,11-13H2,1-9H3/b21-10+,28-15-/t22-,23+,24-,25-,26-,29+/m0/s1

Mol Wt

594.6540000000003

Smiles

C(C([H])([H])[H])(C([H])([H])[H])([C@@]([C@@]([H])(OC(=O)C([H])([H])[H])\C([H])=C(/C([H])([H])O[H])\[C@@]([H])(O[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])\C(=C(/OC(C([H])([H])[H])=O)\[C@]1([H])OC( =O)C([H])([H])[H])\C([H])([H])[H])([H])C([H])([H])[C@]2([H])OC(=O)C([H])([H])[H])C1=C2C([H])([H])[H]

Mol Log P

2.596200000000001

In Ch Ikey

USDGRBIQBGVGOS-IHDQKDFMSA-N

Tcm Name

加拿大红豆杉

Tcm Name2

JIA NA DA HONG DOU SHAN

Mol2 Path

/TCM_database/2003_3d_all/2726.mol2

Reference

662

Num Hdonors

Tcm Name En

Canadian Yew

Drug Likeness

0.262

Num Hacceptors

Isomeric Smiles

CC1=C2[C@H](/C(=C(/[C@H](C[C@H](/C(=C/[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)/CO)O)OC(=O)C)\C)/OC(=O)C)OC(=O)C

Canonical Smiles

CC1=C2C(C(=C(C(CC(C(=CC(C(C2(C)C)CC1OC(=O)C)OC(=O)C)CO)O)OC(=O)C)C)OC(=O)C)OC(=O)C

Molecular Weight

594.270

Molecular Formula

C30H42O12

Molecular Formula

C30H42O12

Molecular Formula

C30H42O12

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.988

Quantitative Estimate Of Drug Likeness（Qed）

0.262