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: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 47370
- Core Entity Id
- 90381
- Source Entity Count
- 1
- Preferred Name
- (R)-beta-Hydroxylcalceolarioside C
- Name En
- Pubchem Id
- 162839853
- Smiles Canonical
- O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O)[C@@H](O)[C@H](OC[C@@H](O)c2ccc(O)c(O)c2)O[C@@H]1CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
- Molecular Formula
- C28H34O16
- Molecular Weight
- 627.0000
- Inchikey
- QOBIBNAWCBTTQX-MHWQUQAPSA-N
- Inchi
- InChI=1S/C28H34O16/c29-14-4-1-12(7-16(14)31)2-6-21(35)44-26-20(11-42-27-24(38)22(36)19(34)10-40-27)43-28(25(39)23(26)37)41-9-18(33)13-3-5-15(30)17(32)8-13/h1-8,18-20,22-34,36-39H,9-11H2/b6-2+/t18-,19-,20-,22+,23-,24-,25-,26-,27+,28-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -1.0000
- Num H Donors
- 10
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 11
- Drug Likeness
- Polar Surface Area
- 266.0000
- Molecular Volume
- 376.0000
- Alogp
- -1.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(R)-beta-Hydroxylcalceolarioside C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(R)-beta-Hydroxylcalceolarioside C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
连翘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Forsythia suspense
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
连翘Forsythia suspense2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN024962
Etcm Ingredient
(R)-beta-Hydroxylcalceolarioside C
Itcmdb Generated
ITX-INGREDIENT-ACDBFD90E45DITX-INGREDIENT-B9A46932CC2A
Attributes
Merged source attributes and domain-specific metadata.
Alog P
-1
Smiles
[C@]1([H])(OC(=O)\C([H])=C([H])\c2c([H])c([H])c(O[H])c(O[H])c2[H])[C@@]([H])(C([H])([H])O[C@]([H])(OC3([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])O[C@@]([H])(OC([H])([H])[C@]([H])(c4c([H])c
(O[H])c(O[H])c([H])c4[H])O[H])[C@]([H])(O[H])[C@@]1([H])O[H]
37 Flag
37
C Count
28
N Count
0
O Count
16
P Count
0
S Count
0
Tcm Name
连翘
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/连翘/structure/(R)-beta-Hydroxylcalceolarioside C.mol2
Tcm Name En
Forsythia suspense
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Num H Donors
10
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Num H Acceptors
16
Molecular Weight
626.180
Molecular Volume
376
Molecular Weight
627
Molecular Formula
C28H34O16
Molecular Formula
C28H34O16
Num Rotatable Bonds
11
Molecular Polar Surface Area
266
Fda Maximum Daily Dose (Fdamdd)
0.077
Quantitative Estimate Of Drug Likeness（Qed）
0.078