Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1773
- Core Entity Id
- 5159
- Source Entity Count
- 1
- Preferred Name
- 2-debenzoyl-14beta-benzoyloxy-10-deacetylbaccatin iii
- Name En
- Pubchem Id
- 5316395
- Smiles Canonical
- [C@@]12(C([H])([H])[H])[C@]([H])([C@]([H])(O[H])[C@@]3(O[H])C(C([H])([H])[H])(C([H])([H])[H])C(=C(C([H])([H])[H])[C@@]([H])(O[H])[C@]3([H])OC(c4c([H])c([H])c([H])c([H])c4[H])=O)[C@@]([H])(O[H])C1=O)[C @@]5(OC(=O)C([H])([H])[H])[C@]([H])(OC5([H])[H])C([H])([H])[C@]2([H])O[H]
- Molecular Formula
- C29H36O11
- Molecular Weight
- 560.5960
- Inchikey
- SFQBQZGKTFOJJR-IGTIYAGQSA-N
- Inchi
- InChI=1S/C29H36O11/c1-13-18-20(33)22(34)27(5)16(31)11-17-28(12-38-17,40-14(2)30)21(27)23(35)29(37,26(18,3)4)24(19(13)32)39-25(36)15-9-7-6-8-10-15/h6-10,16-17,19-21,23-24,31-33,35,37H,11-12H2,1-5H3/t16-,17+,19+,20+,21-,23-,24-,27+,28-,29-/m0/s1
- Isomeric Smiles
- CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)([C@H]([C@@H]1O)OC(=O)C5=CC=CC=C5)O)O)(CO4)OC(=O)C)O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 0.0526
- Num H Donors
- 5
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.2490
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Debenzoyl-14beta-benzoyloxy-10-deacetylbaccatin III
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-Debenzoyl-14beta-benzoyloxy-10-deacetylbaccatin III
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-debenzoyl-14beta-benzoyloxy-10-deacetylbaccatin iii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-debenzoyl-14beta-benzoyloxy-10-deacetylbaccatin iii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
喜马拉雅红豆杉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XI MA LA YA HONG DOU SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
HimaIayan Yew
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-debenzoyl-14β-benzoyloxy-10-deacetyl-baccatin iii
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
喜马拉雅红豆杉XI MA LA YA HONG DOU SHANHimaIayan Yew2-debenzoyl-14β-benzoyloxy-10-deacetyl-baccatin iii
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005511
Npass
NPC17946
Tcmid
260204802
Pub Chem
5316395
Tcmbank
TCMBANKIN049106
Etcm Ingredient
2-Debenzoyl-14beta-benzoyloxy-10-deacetylbaccatin III
Itcmdb Generated
ITX-INGREDIENT-F3D5C20B5E10
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H36O11/c1-13-18-20(33)22(34)27(5)16(31)11-17-28(12-38-17,40-14(2)30)21(27)23(35)29(37,26(18,3)4)24(19(13)32)39-25(36)15-9-7-6-8-10-15/h6-10,16-17,19-21,23-24,31-33,35,37H,11-12H2,1-5H3/t16-,17+,19+,20+,21-,23-,24-,27+,28-,29-/m0/s1
Mol Wt
560.5960000000003
Smiles
[C@@]12(C([H])([H])[H])[C@]([H])([C@]([H])(O[H])[C@@]3(O[H])C(C([H])([H])[H])(C([H])([H])[H])C(=C(C([H])([H])[H])[C@@]([H])(O[H])[C@]3([H])OC(c4c([H])c([H])c([H])c([H])c4[H])=O)[C@@]([H])(O[H])C1=O)[C
@@]5(OC(=O)C([H])([H])[H])[C@]([H])(OC5([H])[H])C([H])([H])[C@]2([H])O[H]
Mol Log P
0.0526000000000007
In Ch Ikey
SFQBQZGKTFOJJR-IGTIYAGQSA-N
Tcm Name
喜马拉雅红豆杉
Tcm Name2
XI MA LA YA HONG DOU SHAN
Mol2 Path
/TCM_database/2003_3d_all/1998.mol2
Reference
662
Num Hdonors
5
Tcm Name En
HimaIayan Yew
Drug Likeness
0.249
Num Hacceptors
11
Isomeric Smiles
CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)([C@H]([C@@H]1O)OC(=O)C5=CC=CC=C5)O)O)(CO4)OC(=O)C)O)C)O
Canonical Smiles
CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(C(C1O)OC(=O)C5=CC=CC=C5)O)O)(CO4)OC(=O)C)O)C)O
Molecular Weight
560.230
Molecular Formula
C29H36O11
Molecular Formula
C29H36O11
Molecular Formula
C29H36O11
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.086
Quantitative Estimate Of Drug Likeness（Qed）
0.293