Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39377
- Core Entity Id
- 73056
- Source Entity Count
- 1
- Preferred Name
- 1beta-hydroxybaccatin i
- Name En
- Pubchem Id
- 14466616
- Smiles Canonical
- CC1=C2C(C(C3(C(CC(C4(C3C(C(C2(C)C)(CC1OC(=O)C)O)OC(=O)C)CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
- Molecular Formula
- C32H44O14
- Molecular Weight
- 652.6900
- Inchikey
- LUTPIRPNUNHFEV-UJXWFABUSA-N
- Inchi
- InChI=1S/C32H44O14/c1-14-21(41-15(2)33)12-32(39)28(46-20(7)38)26-30(10,22(42-16(3)34)11-23(43-17(4)35)31(26)13-40-31)27(45-19(6)37)25(44-18(5)36)24(14)29(32,8)9/h21-23,25-28,39H,11-13H2,1-10H3/t21?,22?,23?,25?,26?,27?,28?,30-,31+,32-/m1/s1
- Isomeric Smiles
- CC1=C2C(C([C@@]3(C(CC([C@]4(C3C([C@@](C2(C)C)(CC1OC(=O)C)O)OC(=O)C)CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.8629
- Num H Donors
- 1
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1890
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1Beta-Hydroxybaccatin I
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1beta-Hydroxybaccatin I
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1beta-hydroxybaccatin i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1beta-hydroxybaccatin i
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1beta-hydroxybaccatin i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-Hydroxybaccatin I
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Hydroxybaccatin I
Role
alias
Source
HERB_v2
Preferred
No
Name
1β-hydroxybaccatin i
Role
alias
Source
TCMBank
Preferred
No
Name
30244-37-2
Role
alias
Source
HERB_v2
Preferred
No
Name
30244-37-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 330755
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 330755
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Hydroxybaccatin I1β-hydroxybaccatin i30244-37-2NSC 330755
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002410
Npass
NPC271295
Tcmid
311539810
Sym Map
SMIT19240
Pub Chem
14466616146158535
Tcmbank
TCMBANKIN016612
Etcm Ingredient
1beta-Hydroxybaccatin I
Itcmdb Generated
ITX-INGREDIENT-77329C7521C7
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C32H44O14/c1-14-21(41-15(2)33)12-32(39)28(46-20(7)38)26-30(10,22(42-16(3)34)11-23(43-17(4)35)31(26)13-40-31)27(45-19(6)37)25(44-18(5)36)24(14)29(32,8)9/h21-23,25-28,39H,11-13H2,1-10H3/t21?,22?,23?,25?,26?,27?,28?,30-,31+,32-/m1/s1
Mol Wt
652.6900000000003
Smiles
CC1=C2C(C(C3(C(CC(C4(C3C(C(C2(C)C)(CC1OC(=O)C)O)OC(=O)C)CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
Mol Log P
1.862900000000002
Version
v1,v2
In Ch Ikey
LUTPIRPNUNHFEV-UJXWFABUSA-N
Suppress
0
Num Hdonors
1
Drug Likeness
0.189
Num Hacceptors
14
Isomeric Smiles
CC1=C2C(C([C@@]3(C(CC([C@]4(C3C([C@@](C2(C)C)(CC1OC(=O)C)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(CC(C4(C3C(C(C2(C)C)(CC1OC(=O)C)O)OC(=O)C)CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
Herb Alias Names
NSC 33075530244-37-21-Hydroxybaccatin I
Molecular Weight
652.270
Molecular Weight
652.7 g/mol
Molecular Formula
C32H44O14
Molecular Formula
C32H44O14
Molecular Formula
C32H44O14
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.483
Quantitative Estimate Of Drug Likeness（Qed）
0.189