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
- 38506
- Core Entity Id
- 65368
- Source Entity Count
- 1
- Preferred Name
- 14beta-benzoyloxybaccatin iv
- Name En
- Pubchem Id
- 102332301
- Smiles Canonical
- CC1=C2C(C(C3(C(CC4C(C3C(C(C2(C)C)(C(C1OC(=O)C)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
- C39H48O16
- Molecular Weight
- 772.7970
- Inchikey
- VYMBRMWJTFHPGO-ZSUHQLPNSA-N
- Inchi
- InChI=1S/C39H48O16/c1-18-28-30(51-21(4)42)32(52-22(5)43)37(10)26(49-19(2)40)16-27-38(17-48-27,55-24(7)45)31(37)34(53-23(6)44)39(47,36(28,8)9)33(29(18)50-20(3)41)54-35(46)25-14-12-11-13-15-25/h11-15,26-27,29-34,47H,16-17H2,1-10H3/t26-,27+,29+,30+,31-,32-,33-,34-,37+,38-,39-/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]1OC(=O)C)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
- 2.6984
- Num H Donors
- 1
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.2280
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
14-beta-Benzoyloxybaccatin IV
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
14beta-benzoyloxybaccatin iv
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
14beta-benzoyloxybaccatin iv
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
14-beta-Benzoyloxybaccatin IV
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001381
Npass
NPC153235
Tcmid
2249
Pub Chem
102332301
Etcm Ingredient
14-beta-Benzoyloxybaccatin IV
Itcmdb Generated
ITX-INGREDIENT-0BFFEDD58FDD
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C39H48O16/c1-18-28-30(51-21(4)42)32(52-22(5)43)37(10)26(49-19(2)40)16-27-38(17-48-27,55-24(7)45)31(37)34(53-23(6)44)39(47,36(28,8)9)33(29(18)50-20(3)41)54-35(46)25-14-12-11-13-15-25/h11-15,26-27,29-34,47H,16-17H2,1-10H3/t26-,27+,29+,30+,31-,32-,33-,34-,37+,38-,39-/m0/s1
Mol Wt
772.7970000000003
Mol Log P
2.698400000000001
In Ch Ikey
VYMBRMWJTFHPGO-ZSUHQLPNSA-N
Num Hdonors
1
Drug Likeness
0.228
Num Hacceptors
16
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]1OC(=O)C)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(C1OC(=O)C)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
772.290
Molecular Formula
C39H48O16
Molecular Formula
C39H48O16
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.010
Quantitative Estimate Of Drug Likeness（Qed）
0.228