IngredientID 6796

5alpha-cinnamoyloxy-2alpha,13alpha-dihydroxy-9alpha,10beta-diacetoxy-4(20),11-taxadiene

C33H42O8

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab

Herb: 2Ingredient: 1Links: 2

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 6796
Core Entity Id: 10734
Source Entity Count: 1
Preferred Name: 5alpha-cinnamoyloxy-2alpha,13alpha-dihydroxy-9alpha,10beta-diacetoxy-4(20),11-taxadiene
Name En
Pubchem Id: 5315904
Smiles Canonical: C1(=C([C@@]([H])(O[H])C2([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])[C@@]([H])(O[H])[C@]([H])(C(=C([H])[H])[C@@]([H])(OC(\C([H])=C([H])/c3c([H])c([H])c([H])c([H])c3[H])=O)C([H]) ([H])C4([H])[H])[C@]4(C([H])([H])[H])[C@@]([H])(OC(C([H])([H])[H])=O)[C@]1([H])OC(=O)C([H])([H])[H]
Molecular Formula: C33H42O8
Molecular Weight: 566.6910
Inchikey: PJEJIOGOWSHGTJ-HVMKQJAUSA-N
Inchi: InChI=1S/C33H42O8/c1-18-24(36)17-23-29(38)27-19(2)25(41-26(37)14-13-22-11-9-8-10-12-22)15-16-33(27,7)31(40-21(4)35)30(39-20(3)34)28(18)32(23,5)6/h8-14,23-25,27,29-31,36,38H,2,15-17H2,1,3-7H3/b14-13+/t23?,24-,25-,27-,29+,30+,31-,33+/m0/s1
Isomeric Smiles: CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H](C(C2(C)C)C[C@@H]1O)O)OC(=O)/C=C/C4=CC=CC=C4)C)OC(=O)C)OC(=O)C
Cas Id
Ob Score
Mol Logp: 4.5455
Num H Donors: 2
Num H Acceptors: 8
Num Rotatable Bonds: 5
Drug Likeness: 0.2310
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

5alpha-Cinnamoyloxy-2alpha,13alpha-dihydroxy-9alpha,10beta-diacetoxy-4(20),11-taxadiene

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

5alpha-Cinnamoyloxy-2alpha,13alpha-dihydroxy-9alpha,10beta-diacetoxy-4(20),11-taxadiene

Role

preferred

Source

TCMBank

Preferred

Yes

Name

5alpha-cinnamoyloxy-2alpha,13alpha-dihydroxy-9alpha,10beta-diacetoxy-4(20),11-taxadiene

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

5alpha-cinnamoyloxy-2alpha,13alpha-dihydroxy-9alpha,10beta-diacetoxy-4(20),11-taxadiene

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

红豆杉

Role

TCM_name

Source

TCMBank

Preferred

Name

HONG DOU SHAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Chinese Yew

Role

TCM_name_en

Source

TCMBank

Preferred

Name

5α-cinnamoyloxy-2α,13α-dihydroxy-9α,10β-diacetoxy-4(20),11-taxadiene

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

红豆杉HONG DOU SHANChinese Yew5α-cinnamoyloxy-2α,13α-dihydroxy-9α,10β-diacetoxy-4(20),11-taxadiene

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN011411

Npass

NPC311220

Tcmid

307883714

Pub Chem

5315904

Tcmbank

TCMBANKIN044051

Etcm Ingredient

5alpha-Cinnamoyloxy-2alpha,13alpha-dihydroxy-9alpha,10beta-diacetoxy-4(20),11-taxadiene

Itcmdb Generated

ITX-INGREDIENT-7B3E2DC76AD5

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C33H42O8/c1-18-24(36)17-23-29(38)27-19(2)25(41-26(37)14-13-22-11-9-8-10-12-22)15-16-33(27,7)31(40-21(4)35)30(39-20(3)34)28(18)32(23,5)6/h8-14,23-25,27,29-31,36,38H,2,15-17H2,1,3-7H3/b14-13+/t23?,24-,25-,27-,29+,30+,31-,33+/m0/s1

Mol Wt

566.6910000000001

Smiles

C1(=C([C@@]([H])(O[H])C2([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])[C@@]([H])(O[H])[C@]([H])(C(=C([H])[H])[C@@]([H])(OC(\C([H])=C([H])/c3c([H])c([H])c([H])c([H])c3[H])=O)C([H]) ([H])C4([H])[H])[C@]4(C([H])([H])[H])[C@@]([H])(OC(C([H])([H])[H])=O)[C@]1([H])OC(=O)C([H])([H])[H]

Mol Log P

4.545500000000005

In Ch Ikey

PJEJIOGOWSHGTJ-HVMKQJAUSA-N

Tcm Name

红豆杉

Tcm Name2

HONG DOU SHAN

Mol2 Path

/TCM_database/2003_3d_all/1441.mol2

Reference

662

Num Hdonors

Tcm Name En

Chinese Yew

Drug Likeness

0.231

Num Hacceptors

Isomeric Smiles

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

Canonical Smiles

CC1=C2C(C(C3(CCC(C(=C)C3C(C(C2(C)C)CC1O)O)OC(=O)C=CC4=CC=CC=C4)C)OC(=O)C)OC(=O)C

Molecular Weight

566.290

Molecular Formula

C33H42O8

Molecular Formula

C33H42O8

Molecular Formula

C33H42O8

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.984

Quantitative Estimate Of Drug Likeness（Qed）

0.231