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
- 15658
- Core Entity Id
- 20571
- Source Entity Count
- 1
- Preferred Name
- Cusianoside a
- Name En
- Pubchem Id
- 44715776
- Smiles Canonical
- C1C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)(CO)O
- Molecular Formula
- C28H34O15
- Molecular Weight
- 610.5650
- Inchikey
- MOOYCEWTRITIQB-DURQJUMWSA-N
- Inchi
- InChI=1S/C28H34O15/c29-11-20-23(42-21(35)6-3-14-1-4-16(31)18(33)9-14)24(43-27-25(37)28(38,12-30)13-40-27)22(36)26(41-20)39-8-7-15-2-5-17(32)19(34)10-15/h1-6,9-10,20,22-27,29-34,36-38H,7-8,11-13H2/b6-3+/t20-,22-,23-,24-,25+,26-,27-,28-/m1/s1
- Isomeric Smiles
- C1[C@@]([C@H]([C@H](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)OCCC4=CC(=C(C=C4)O)O)O)O)(CO)O
- Cas Id
- Ob Score
- Mol Logp
- -1.4028
- Num H Donors
- 9
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.0810
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cusianoside A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cusianoside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cusianoside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cusianoside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
马蓝根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MA LAN GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Baphicacanthus Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
马蓝根MA LAN GENCommon Baphicacanthus Root
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022031
Tcmid
44184419
Pub Chem
44715776
Tcmbank
TCMBANKIN036279
Etcm Ingredient
Cusianoside A
Itcmdb Generated
ITX-INGREDIENT-29730A308418ITX-INGREDIENT-7AD89C058E70
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H34O15/c29-11-20-23(42-21(35)6-3-14-1-4-16(31)18(33)9-14)24(43-27-25(37)28(38,12-30)13-40-27)22(36)26(41-20)39-8-7-15-2-5-17(32)19(34)10-15/h1-6,9-10,20,22-27,29-34,36-38H,7-8,11-13H2/b6-3+/t20-,22-,23-,24-,25+,26-,27-,28-/m1/s1
Mol Wt
610.5650000000005
Mol Log P
-1.402800000000001
In Ch Ikey
MOOYCEWTRITIQB-DURQJUMWSA-N
Tcm Name
马蓝根
Tcm Name2
MA LAN GEN
Mol2 Path
/TCM_database/2007_3d_all/04419.mol2
Reference
2577
Num Hdonors
9
Tcm Name En
Common Baphicacanthus Root
Drug Likeness
0.081
Num Hacceptors
15
Isomeric Smiles
C1[C@@]([C@H]([C@H](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)OCCC4=CC(=C(C=C4)O)O)O)O)(CO)O
Canonical Smiles
C1C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)(CO)O
Molecular Weight
610.190
Molecular Formula
C28H34O15
Molecular Formula
C28H34O15
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.004
Quantitative Estimate Of Drug Likeness（Qed）
0.081