Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5893
- Core Entity Id
- 9735
- Source Entity Count
- 1
- Preferred Name
- 4-deacetylbaccatin iv
- Name En
- Pubchem Id
- 101670647
- Smiles Canonical
- CC1=C2C(C(C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C)O)OC(=O)C)(CO4)O)OC(=O)C)C)OC(=O)C)OC(=O)C
- Molecular Formula
- C30H42O13
- Molecular Weight
- 610.6530
- Inchikey
- LQDFENRLHNZSAL-XTZWBXJPSA-N
- Inchi
- InChI=1S/C30H42O13/c1-13-19(39-14(2)31)11-30(37)26(43-18(6)35)24-28(9,20(40-15(3)32)10-21-29(24,36)12-38-21)25(42-17(5)34)23(41-16(4)33)22(13)27(30,7)8/h19-21,23-26,36-37H,10-12H2,1-9H3/t19-,20-,21+,23+,24-,25-,26-,28+,29-,30+/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]1OC(=O)C)O)OC(=O)C)(CO4)O)OC(=O)C)C)OC(=O)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.2921
- Num H Donors
- 2
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2580
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-Deacetylbaccatin IV
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-deacetylbaccatin iv
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-deacetylbaccatin iv
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-deacetylbaccatin iv
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010309
Tcmid
4723
Pub Chem
101670647
Tcmbank
TCMBANKIN029314
Etcm Ingredient
4-Deacetylbaccatin IV
Itcmdb Generated
ITX-INGREDIENT-EB3A15DA39C4
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H42O13/c1-13-19(39-14(2)31)11-30(37)26(43-18(6)35)24-28(9,20(40-15(3)32)10-21-29(24,36)12-38-21)25(42-17(5)34)23(41-16(4)33)22(13)27(30,7)8/h19-21,23-26,36-37H,10-12H2,1-9H3/t19-,20-,21+,23+,24-,25-,26-,28+,29-,30+/m0/s1
Mol Wt
610.6530000000004
Smiles
CC1=C2C(C(C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C)O)OC(=O)C)(CO4)O)OC(=O)C)C)OC(=O)C)OC(=O)C
Mol Log P
1.292100000000001
In Ch Ikey
LQDFENRLHNZSAL-XTZWBXJPSA-N
Num Hdonors
2
Drug Likeness
0.258
Num Hacceptors
13
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]1OC(=O)C)O)OC(=O)C)(CO4)O)OC(=O)C)C)OC(=O)C)OC(=O)C
Canonical Smiles
CC1=C2C(C(C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C)O)OC(=O)C)(CO4)O)OC(=O)C)C)OC(=O)C)OC(=O)C
Molecular Weight
610.260
Molecular Weight
610.6 g/mol
Molecular Formula
C30H42O13
Molecular Formula
C30H42O13
Molecular Formula
C30H42O13
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.630
Quantitative Estimate Of Drug Likeness（Qed）
0.258