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
- 37454
- Core Entity Id
- 56272
- Source Entity Count
- 1
- Preferred Name
- 10-deacetylbaccatin vi
- Name En
- Pubchem Id
- 10462148
- Smiles Canonical
- CC1=C2C(C(C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)O
- Molecular Formula
- C35H44O13
- Molecular Weight
- 672.7240
- Inchikey
- HSGNPIWQFGGNCN-RVNSTROOSA-N
- Inchi
- InChI=1S/C35H44O13/c1-17-23(44-18(2)36)15-35(42)30(47-31(41)22-12-10-9-11-13-22)28-33(8,29(46-20(4)38)27(40)26(17)32(35,6)7)24(45-19(3)37)14-25-34(28,16-43-25)48-21(5)39/h9-13,23-25,27-30,40,42H,14-16H2,1-8H3/t23-,24-,25+,27+,28-,29-,30-,33+,34-,35+/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)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 2.5860
- Num H Donors
- 2
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2560
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
10-Deacetylbaccatin VI
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
10-deacetylbaccatin vi
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
10-deacetylbaccatin vi
Role
preferred
Source
TCMBank
Preferred
Yes
Name
10-deacetylbaccatin vi
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000087
Tcmid
4726
Pub Chem
10462148
Tcmbank
TCMBANKIN008367
Etcm Ingredient
10-Deacetylbaccatin VI
Itcmdb Generated
ITX-INGREDIENT-ECCD63D56B8F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C35H44O13/c1-17-23(44-18(2)36)15-35(42)30(47-31(41)22-12-10-9-11-13-22)28-33(8,29(46-20(4)38)27(40)26(17)32(35,6)7)24(45-19(3)37)14-25-34(28,16-43-25)48-21(5)39/h9-13,23-25,27-30,40,42H,14-16H2,1-8H3/t23-,24-,25+,27+,28-,29-,30-,33+,34-,35+/m0/s1
Mol Wt
672.7240000000003
Smiles
CC1=C2C(C(C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)O
Mol Log P
2.586000000000001
In Ch Ikey
HSGNPIWQFGGNCN-RVNSTROOSA-N
Num Hdonors
2
Drug Likeness
0.256
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)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)O
Canonical Smiles
CC1=C2C(C(C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)O
Molecular Weight
672.280
Molecular Weight
672.7 g/mol
Molecular Formula
C35H44O13
Molecular Formula
C35H44O13
Molecular Formula
C35H44O13
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.412
Quantitative Estimate Of Drug Likeness（Qed）
0.256