IngredientID 37034

Yunantaxusin a

C35H46O14

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 37034
Core Entity Id: 44367
Source Entity Count: 1
Preferred Name: Yunantaxusin a
Name En
Pubchem Id: 101675618
Smiles Canonical: CC1=C2C(C(C3(C(CC(C(C3C(C2(CC1O)C(C)(C)O)O)(COC(=O)C)O)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C4=CC=CC=C4
Molecular Formula: C35H46O14
Molecular Weight: 690.7390
Inchikey: FVMMMIQAHYVARA-UTZKZTMHSA-N
Inchi: InChI=1S/C35H46O14/c1-17-23(40)15-34(32(6,7)43)26(17)27(49-31(42)22-12-10-9-11-13-22)30(48-21(5)39)33(8)24(46-19(3)37)14-25(47-20(4)38)35(44,16-45-18(2)36)28(33)29(34)41/h9-13,23-25,27-30,40-41,43-44H,14-16H2,1-8H3/t23-,24-,25-,27+,28-,29-,30-,33+,34-,35-/m0/s1
Isomeric Smiles: CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@]([C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)O)(COC(=O)C)O)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C4=CC=CC=C4
Cas Id
Ob Score
Mol Logp: 1.5404
Num H Donors: 4
Num H Acceptors: 14
Num Rotatable Bonds: 8
Drug Likeness: 0.1730
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Yunantaxusin A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Yunantaxusin a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Yunantaxusin a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

yunantaxusin a

Role

preferred

Source

TCMBank

Preferred

Yes

Name

((2S,4R,5R,5aS,6S,8S,9S,9aR,10S,10aS)-5,6,8-triacetyloxy-9-(acetyloxymethyl)-2,9,10-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-2,4,5,6,7,8,9a,10-octahydro-1H-benzo(g)azulen-4-yl) benzoate

Role

alias

Source

HERB_v2

Preferred

Name

[(2S,4R,5R,5aS,6S,8S,9S,9aR,10S,10aS)-5,6,8-triacetyloxy-9-(acetyloxymethyl)-2,9,10-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

((2S,4R,5R,5aS,6S,8S,9S,9aR,10S,10aS)-5,6,8-triacetyloxy-9-(acetyloxymethyl)-2,9,10-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-2,4,5,6,7,8,9a,10-octahydro-1H-benzo(g)azulen-4-yl) benzoate[(2S,4R,5R,5aS,6S,8S,9S,9aR,10S,10aS)-5,6,8-triacetyloxy-9-(acetyloxymethyl)-2,9,10-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN048680

Tcmid

22923

Pub Chem

101675618

Tcmbank

TCMBANKIN024881

Etcm Ingredient

Yunantaxusin A

Itcmdb Generated

ITX-INGREDIENT-1C1C75585305

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C35H46O14/c1-17-23(40)15-34(32(6,7)43)26(17)27(49-31(42)22-12-10-9-11-13-22)30(48-21(5)39)33(8)24(46-19(3)37)14-25(47-20(4)38)35(44,16-45-18(2)36)28(33)29(34)41/h9-13,23-25,27-30,40-41,43-44H,14-16H2,1-8H3/t23-,24-,25-,27+,28-,29-,30-,33+,34-,35-/m0/s1

Mol Wt

690.7390000000003

Smiles

CC1=C2C(C(C3(C(CC(C(C3C(C2(CC1O)C(C)(C)O)O)(COC(=O)C)O)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C4=CC=CC=C4

Mol Log P

1.540400000000001

In Ch Ikey

FVMMMIQAHYVARA-UTZKZTMHSA-N

Num Hdonors

Drug Likeness

0.173

Num Hacceptors

Isomeric Smiles

CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@]([C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)O)(COC(=O)C)O)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C4=CC=CC=C4

Canonical Smiles

CC1=C2C(C(C3(C(CC(C(C3C(C2(CC1O)C(C)(C)O)O)(COC(=O)C)O)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C4=CC=CC=C4

Herb Alias Names

Molecular Weight

690.290

Molecular Weight

690.7 g/mol

Molecular Formula

C35H46O14

Molecular Formula

C35H46O14

Molecular Formula

C35H46O14

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.854

Quantitative Estimate Of Drug Likeness（Qed）

0.173