Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12006
- Core Entity Id
- 16512
- Source Entity Count
- 1
- Preferred Name
- Ballotetroside
- Name En
- Pubchem Id
- 44584314
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)COC4C(C(CO4)(CO)O)O)OCCC5=CC(=C(C=C5)O)O)O)OC6C(C(C(CO6)O)O)O)O)O
- Molecular Formula
- C39H52O23
- Molecular Weight
- 888.8220
- Inchikey
- NPVUMVVTBDKDDD-TXEQUVPISA-N
- Inchi
- InChI=1S/C39H52O23/c1-16-26(47)28(49)33(62-35-29(50)27(48)23(45)12-55-35)37(58-16)61-32-30(51)36(54-9-8-18-3-6-20(42)22(44)11-18)59-24(13-56-38-34(52)39(53,14-40)15-57-38)31(32)60-25(46)7-4-17-2-5-19(41)21(43)10-17/h2-7,10-11,16,23-24,26-38,40-45,47-53H,8-9,12-15H2,1H3/b7-4+/t16-,23-,24+,26-,27-,28+,29+,30+,31+,32+,33+,34-,35-,36+,37?,38+,39+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H](C(O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO[C@H]4[C@@H]([C@](CO4)(CO)O)O)OCCC5=CC(=C(C=C5)O)O)O)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -4.0877
- Num H Donors
- 13
- Num H Acceptors
- 23
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.0460
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ballotetroside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ballotetroside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ballotetroside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
ballotetroside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
BDBM50269677
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50269677
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL449150
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL449150
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
BDBM50269677CHEMBL449150
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017562
Npass
NPC229505
Tcmid
2134
Pub Chem
44584314
Tcmbank
TCMBANKIN049168
Etcm Ingredient
Ballotetroside
Itcmdb Generated
ITX-INGREDIENT-F0CD716DD8E7
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C39H52O23/c1-16-26(47)28(49)33(62-35-29(50)27(48)23(45)12-55-35)37(58-16)61-32-30(51)36(54-9-8-18-3-6-20(42)22(44)11-18)59-24(13-56-38-34(52)39(53,14-40)15-57-38)31(32)60-25(46)7-4-17-2-5-19(41)21(43)10-17/h2-7,10-11,16,23-24,26-38,40-45,47-53H,8-9,12-15H2,1H3/b7-4+/t16-,23-,24+,26-,27-,28+,29+,30+,31+,32+,33+,34-,35-,36+,37?,38+,39+/m0/s1
Mol Wt
888.8220000000007
Smiles
CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)COC4C(C(CO4)(CO)O)O)OCCC5=CC(=C(C=C5)O)O)O)OC6C(C(C(CO6)O)O)O)O)O
Mol Log P
-4.087699999999992
In Ch Ikey
NPVUMVVTBDKDDD-TXEQUVPISA-N
Mol2 Path
/TCM_database/2007_3d_all/02134.mol2
Reference
5370
Num Hdonors
13
Drug Likeness
0.046
Num Hacceptors
23
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H](C(O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO[C@H]4[C@@H]([C@](CO4)(CO)O)O)OCCC5=CC(=C(C=C5)O)O)O)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)COC4C(C(CO4)(CO)O)O)OCCC5=CC(=C(C=C5)O)O)O)OC6C(C(C(CO6)O)O)O)O)O
Herb Alias Names
CHEMBL449150BDBM50269677
Molecular Weight
888.290
Molecular Weight
888.8 g/mol
Molecular Formula
C39H52O23
Molecular Formula
C39H52O23
Molecular Formula
C39H52O23
Num Rotatable Bonds
15
Fda Maximum Daily Dose (Fdamdd)
0.001
Quantitative Estimate Of Drug Likeness（Qed）
0.046