Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 49953
- Core Entity Id
- 92964
- Source Entity Count
- 1
- Preferred Name
- Acteoside Isomer
- Name En
- Pubchem Id
- 163013171
- Smiles Canonical
- C[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](COC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
- Molecular Formula
- C29H36O15
- Molecular Weight
- 625.0000
- Inchikey
- FNMHEHXNBNCPCI-DBYZCFJASA-N
- Inchi
- InChI=1S/C29H36O15/c1-13-22(35)24(37)25(38)29(42-13)44-27-23(36)20(12-41-21(34)7-4-14-2-5-16(30)18(32)10-14)43-28(26(27)39)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3/b7-4+/t13-,20-,22+,23-,24-,25-,26-,27+,28-,29+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- 3.0486
- Mol Logp
- 0.0000
- Num H Donors
- 9
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 11
- Drug Likeness
- Polar Surface Area
- 245.0000
- Molecular Volume
- 386.0000
- Alogp
- 0.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Acteoside Isomer
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
acteoside isomer
Role
preferred
Source
TCMBank
Preferred
Yes
Name
acteoside isomer
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
臭梧桐
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Clerodendron trichotomum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
15.祛风湿药(23-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.祛风湿清热药(5-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling and heat clearing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
臭梧桐Clerodendron trichotomum15.祛风湿药(23-26)wind-dampness dispelling medicinal2.祛风湿清热药(5-8)wind-dampness dispelling and heat clearing medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN033249
Etcm Ingredient
acteoside isomer
Itcmdb Generated
ITX-INGREDIENT-6DE74C32F97DITX-INGREDIENT-E83439C5B138
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
0
Smiles
c1(c([H])c(O[H])c(O[H])c([H])c1[H])\C([H])=C([H])\C(OC([H])([H])[C@@]([H])(O[C@@]([H])(OC([H])([H])C([H])([H])c2c([H])c([H])c(O[H])c(O[H])c2[H])[C@]([H])(O[H])[C@@]3([H])O[C@]([H])(O[C@]4([H])C([H])([
H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]3([H])O[H])=O
37 Flag
37
C Count
29
N Count
0
O Count
15
P Count
0
S Count
0
Version
v1,v2
Ob Score
3.048589855
Suppress
0
Tcm Name
臭梧桐
Mol2 Path
/TCM_database/15.祛风湿药(23-26)/2.祛风湿清热药(5-8)/臭梧桐/structure/acteoside isomer.mol2
Tcm Name En
Clerodendron trichotomum
Level1 Name
15.祛风湿药(23-26)
Level2 Name
2.祛风湿清热药(5-8)
Num H Donors
9
Level1 Name En
wind-dampness dispelling medicinal
Level2 Name En
wind-dampness dispelling and heat clearing medicinal
Molecule Weight
624.65
Num H Acceptors
15
Molecular Weight
624.210
Molecular Volume
386
Molecular Weight
625
Molecular Formula
C29H36O15
Molecular Formula
C29H36O15
Num Rotatable Bonds
11
Molecular Polar Surface Area
245
Fda Maximum Daily Dose (Fdamdd)
0.012
Quantitative Estimate Of Drug Likeness（Qed）
0.087