Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9130
- Core Entity Id
- 13314
- Source Entity Count
- 1
- Preferred Name
- 9(betah)-9-dihydro-19-acetoxy-10-deacetylbaccatin iii
- Name En
- Pubchem Id
- 5316689
- Smiles Canonical
- C(OC([H])([H])[C@@]12[C@]([H])([C@]([H])(OC(=O)c3c([H])c([H])c([H])c([H])c3[H])[C@@]4(O[H])C(C([H])([H])[H])(C([H])([H])[H])C(=C(C([H])([H])[H])[C@@]([H])(O[H])C4([H])[H])[C@@]([H])(O[H])[C@@]1([H])O[ H])[C@@]5(OC(=O)C([H])([H])[H])[C@]([H])(OC5([H])[H])C([H])([H])[C@]2([H])O[H])(C([H])([H])[H])=O
- Molecular Formula
- C31H40O12
- Molecular Weight
- 604.6490
- Inchikey
- GTVQIEIXIJVGKH-LAFOOJJESA-N
- Inchi
- InChI=1S/C31H40O12/c1-15-19(34)12-31(39)26(42-27(38)18-9-7-6-8-10-18)24-29(13-40-16(2)32,25(37)23(36)22(15)28(31,4)5)20(35)11-21-30(24,14-41-21)43-17(3)33/h6-10,19-21,23-26,34-37,39H,11-14H2,1-5H3/t19-,20-,21+,23+,24-,25+,26-,29+,30-,31+/m0/s1
- Isomeric Smiles
- CC1=C2[C@H]([C@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)COC(=O)C)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.4168
- Num H Donors
- 5
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.1770
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
9(betaH)-9-Dihydro-19-acetoxy-10-deacetylbaccatin III
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
9(betaH)-9-Dihydro-19-acetoxy-10-deacetylbaccatin III
Role
preferred
Source
TCMBank
Preferred
Yes
Name
9(betah)-9-dihydro-19-acetoxy-10-deacetylbaccatin iii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
9(betah)-9-dihydro-19-acetoxy-10-deacetylbaccatin iii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
酱果紫杉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIANG GUO ZI SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Yew
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
9(βh)-9-dihydro-19-acetoxy-10-deacetyl-baccatin iii
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
酱果紫杉JIANG GUO ZI SHANCommon Yew9(βh)-9-dihydro-19-acetoxy-10-deacetyl-baccatin iii
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014070
Npass
NPC40615
Tcmid
301195537
Pub Chem
5316689
Tcmbank
TCMBANKIN039938
Etcm Ingredient
9(betaH)-9-Dihydro-19-acetoxy-10-deacetylbaccatin III
Itcmdb Generated
ITX-INGREDIENT-68ADAD6839CF
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H40O12/c1-15-19(34)12-31(39)26(42-27(38)18-9-7-6-8-10-18)24-29(13-40-16(2)32,25(37)23(36)22(15)28(31,4)5)20(35)11-21-30(24,14-41-21)43-17(3)33/h6-10,19-21,23-26,34-37,39H,11-14H2,1-5H3/t19-,20-,21+,23+,24-,25+,26-,29+,30-,31+/m0/s1
Mol Wt
604.6490000000003
Smiles
C(OC([H])([H])[C@@]12[C@]([H])([C@]([H])(OC(=O)c3c([H])c([H])c([H])c([H])c3[H])[C@@]4(O[H])C(C([H])([H])[H])(C([H])([H])[H])C(=C(C([H])([H])[H])[C@@]([H])(O[H])C4([H])[H])[C@@]([H])(O[H])[C@@]1([H])O[
H])[C@@]5(OC(=O)C([H])([H])[H])[C@]([H])(OC5([H])[H])C([H])([H])[C@]2([H])O[H])(C([H])([H])[H])=O
Mol Log P
0.4168000000000012
In Ch Ikey
GTVQIEIXIJVGKH-LAFOOJJESA-N
Tcm Name
酱果紫杉
Tcm Name2
JIANG GUO ZI SHAN
Mol2 Path
/TCM_database/2003_3d_all/2304.mol2
Reference
662
Num Hdonors
5
Tcm Name En
Common Yew
Drug Likeness
0.177
Num Hacceptors
12
Isomeric Smiles
CC1=C2[C@H]([C@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)COC(=O)C)O)O
Canonical Smiles
CC1=C2C(C(C3(C(CC4C(C3C(C(C2(C)C)(CC1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)COC(=O)C)O)O
Molecular Weight
604.250
Molecular Formula
C31H40O12
Molecular Formula
C31H40O12
Molecular Formula
C31H40O12
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.990
Quantitative Estimate Of Drug Likeness（Qed）
0.177