Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39353
- Core Entity Id
- 72846
- Source Entity Count
- 1
- Preferred Name
- 1beta-dehydroxybaccatin vi
- Name En
- Pubchem Id
- 101237984
- Smiles Canonical
- CC1=C2C(C(C3(C(CC4C(C3C(C(C2(C)C)CC1OC(=O)C)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
- Molecular Formula
- C37H46O13
- Molecular Weight
- 698.7620
- Inchikey
- JHPBZGSKESVROC-DYKNHAOJSA-N
- Inchi
- InChI=1S/C37H46O13/c1-18-26(45-19(2)38)15-25-30(49-34(43)24-13-11-10-12-14-24)32-36(9,27(46-20(3)39)16-28-37(32,17-44-28)50-23(6)42)33(48-22(5)41)31(47-21(4)40)29(18)35(25,7)8/h10-14,25-28,30-33H,15-17H2,1-9H3/t25-,26+,27+,28-,30-,31-,32+,33+,36-,37+/m1/s1
- Isomeric Smiles
- CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.0419
- Num H Donors
- 0
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2280
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1beta-Dehydroxybaccatin VI
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1beta-dehydroxybaccatin vi
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1beta-dehydroxybaccatin vi
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1beta-dehydroxybaccatin vi
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1β-dehydroxybaccatin vi
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1β-dehydroxybaccatin vi
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002388
Npass
NPC44016
Tcmid
259364980
Pub Chem
101237984
Tcmbank
TCMBANKIN040894
Etcm Ingredient
1beta-Dehydroxybaccatin VI
Itcmdb Generated
ITX-INGREDIENT-44129B23057D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C37H46O13/c1-18-26(45-19(2)38)15-25-30(49-34(43)24-13-11-10-12-14-24)32-36(9,27(46-20(3)39)16-28-37(32,17-44-28)50-23(6)42)33(48-22(5)41)31(47-21(4)40)29(18)35(25,7)8/h10-14,25-28,30-33H,15-17H2,1-9H3/t25-,26+,27+,28-,30-,31-,32+,33+,36-,37+/m1/s1
Mol Wt
698.7620000000002
Smiles
CC1=C2C(C(C3(C(CC4C(C3C(C(C2(C)C)CC1OC(=O)C)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
Mol Log P
4.041900000000003
In Ch Ikey
JHPBZGSKESVROC-DYKNHAOJSA-N
Mol2 Path
/TCM_database/2003_3d_all/2089.mol2
Reference
662
Num Hdonors
0
Drug Likeness
0.228
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@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C5=CC=CC=C5)(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)CC1OC(=O)C)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
Molecular Weight
698.290
Molecular Weight
698.8 g/mol
Molecular Formula
C37H46O13
Molecular Formula
C37H46O13
Molecular Formula
C37H46O13
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.808
Quantitative Estimate Of Drug Likeness（Qed）
0.228