Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38503
- Core Entity Id
- 65330
- Source Entity Count
- 1
- Preferred Name
- 14beta-benzoyloxy-13-deacetylbaccatin iv
- Name En
- Pubchem Id
- 102332302
- Smiles Canonical
- CC1=C2C(C(C3(C(CC4C(C3C(C(C2(C)C)(C(C1O)OC(=O)C5=CC=CC=C5)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
- Molecular Formula
- C37H46O15
- Molecular Weight
- 730.7600
- Inchikey
- SNLZFHVXSDOFFU-PRWXGGKJSA-N
- Inchi
- InChI=1S/C37H46O15/c1-17-26-28(48-19(3)39)31(49-20(4)40)35(9)24(47-18(2)38)15-25-36(16-46-25,52-22(6)42)29(35)32(50-21(5)41)37(45,34(26,7)8)30(27(17)43)51-33(44)23-13-11-10-12-14-23/h10-14,24-25,27-32,43,45H,15-16H2,1-9H3/t24-,25+,27+,28+,29-,30-,31-,32-,35+,36-,37-/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@H]([C@@H]1O)OC(=O)C5=CC=CC=C5)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.1276
- Num H Donors
- 2
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2340
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
14-beta-Benzoyloxy-13-deacetylbaccatin IV
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
14beta-benzoyloxy-13-deacetylbaccatin iv
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
14beta-benzoyloxy-13-deacetylbaccatin iv
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
14-beta-Benzoyloxy-13-deacetylbaccatin IV
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001379
Tcmid
2252
Pub Chem
102332302
Etcm Ingredient
14-beta-Benzoyloxy-13-deacetylbaccatin IV
Itcmdb Generated
ITX-INGREDIENT-17B7068567BC
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C37H46O15/c1-17-26-28(48-19(3)39)31(49-20(4)40)35(9)24(47-18(2)38)15-25-36(16-46-25,52-22(6)42)29(35)32(50-21(5)41)37(45,34(26,7)8)30(27(17)43)51-33(44)23-13-11-10-12-14-23/h10-14,24-25,27-32,43,45H,15-16H2,1-9H3/t24-,25+,27+,28+,29-,30-,31-,32-,35+,36-,37-/m0/s1
Mol Wt
730.7600000000002
Mol Log P
2.127600000000001
In Ch Ikey
SNLZFHVXSDOFFU-PRWXGGKJSA-N
Num Hdonors
2
Drug Likeness
0.234
Num Hacceptors
15
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@H]([C@@H]1O)OC(=O)C5=CC=CC=C5)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
Canonical Smiles
CC1=C2C(C(C3(C(CC4C(C3C(C(C2(C)C)(C(C1O)OC(=O)C5=CC=CC=C5)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
Molecular Weight
730.280
Molecular Formula
C37H46O15
Molecular Formula
C37H46O15
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.010
Quantitative Estimate Of Drug Likeness（Qed）
0.234