Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12020
- Core Entity Id
- 16527
- Source Entity Count
- 1
- Preferred Name
- Baohuoside iii
- Name En
- Pubchem Id
- 6326121
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3=C(OC4=C(C3=O)C(=CC(=C4CC=C(C)C)O)O)C5=CC=C(C=C5)O)C)O)O)O
- Molecular Formula
- C32H38O14
- Molecular Weight
- 646.6420
- Inchikey
- LTOZMGBYQVZFGJ-UOFAEZIGSA-N
- Inchi
- InChI=1S/C32H38O14/c1-12(2)5-10-17-18(34)11-19(35)20-22(37)30(28(44-29(17)20)15-6-8-16(33)9-7-15)46-32-26(41)24(39)27(14(4)43-32)45-31-25(40)23(38)21(36)13(3)42-31/h5-9,11,13-14,21,23-27,31-36,38-41H,10H2,1-4H3/t13-,14-,21+,23+,24-,25+,26+,27-,31-,32-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](O[C@H]([C@@H]([C@@H]2O)O)OC3=C(OC4=C(C(=CC(=C4C3=O)O)O)CC=C(C)C)C5=CC=C(C=C5)O)C)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.1436
- Num H Donors
- 8
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1680
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Baohuoside III
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Baohuoside iii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Baohuoside iii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
baohuoside iii
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017579
Npass
NPC175274
Tcmid
2140
Pub Chem
6326121
Tcmbank
TCMBANKIN014687
Etcm Ingredient
Baohuoside III
Itcmdb Generated
ITX-INGREDIENT-1A049C67EAB9
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C32H38O14/c1-12(2)5-10-17-18(34)11-19(35)20-22(37)30(28(44-29(17)20)15-6-8-16(33)9-7-15)46-32-26(41)24(39)27(14(4)43-32)45-31-25(40)23(38)21(36)13(3)42-31/h5-9,11,13-14,21,23-27,31-36,38-41H,10H2,1-4H3/t13-,14-,21+,23+,24-,25+,26+,27-,31-,32-/m0/s1
Mol Wt
646.6420000000006
Smiles
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3=C(OC4=C(C3=O)C(=CC(=C4CC=C(C)C)O)O)C5=CC=C(C=C5)O)C)O)O)O
Mol Log P
1.1436
In Ch Ikey
LTOZMGBYQVZFGJ-UOFAEZIGSA-N
Num Hdonors
8
Drug Likeness
0.168
Num Hacceptors
14
Isomeric Smiles
C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](O[C@H]([C@@H]([C@@H]2O)O)OC3=C(OC4=C(C(=CC(=C4C3=O)O)O)CC=C(C)C)C5=CC=C(C=C5)O)C)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3=C(OC4=C(C(=CC(=C4C3=O)O)O)CC=C(C)C)C5=CC=C(C=C5)O)C)O)O)O
Molecular Weight
646.230
Molecular Formula
C32H38O14
Molecular Formula
C32H38O14
Molecular Formula
C32H38O14
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.009
Quantitative Estimate Of Drug Likeness（Qed）
0.168