Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14880
- Core Entity Id
- 19704
- Source Entity Count
- 1
- Preferred Name
- Clerodendroside a
- Name En
- Pubchem Id
- 5315969
- Smiles Canonical
- COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O
- Molecular Formula
- C22H20O12
- Molecular Weight
- 476.3900
- Inchikey
- COHYXLXOTCUVTQ-GXQSQTKBSA-N
- Inchi
- InChI=1S/C22H20O12/c1-31-9-4-2-8(3-5-9)11-6-10(23)14-12(32-11)7-13(15(24)16(14)25)33-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-7,17-20,22,24-28H,1H3,(H,29,30)/t17-,18+,19+,20-,22+/m0/s1
- Isomeric Smiles
- COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)C(=O)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.1508
- Num H Donors
- 6
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2730
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Clerodendroside A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Clerodendroside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Clerodendroside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Clerodendroside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
clerodendroside a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,3R,4S,5R,6S)-6-[5,6-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSTPJ
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S,3R,4S,5R,6S)-6-[5,6-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acidAC1NSTPJ
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021112
Npass
NPC175843
Tcmid
3839
Sym Map
SMIT14717
Tcm Id
19798221545574
Pub Chem
5315969
Tcmbank
TCMBANKIN026667
Etcm Ingredient
Clerodendroside A
Itcmdb Generated
ITX-INGREDIENT-8FC3332A5C09
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C22H20O12/c1-31-9-4-2-8(3-5-9)11-6-10(23)14-12(32-11)7-13(15(24)16(14)25)33-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-7,17-20,22,24-28H,1H3,(H,29,30)/t17-,18+,19+,20-,22+/m0/s1
Mol Wt
476.3900000000001
Smiles
COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O
Mol Log P
0.1507999999999999
Version
v1,v2
In Ch Ikey
COHYXLXOTCUVTQ-GXQSQTKBSA-N
Suppress
0
Num Hdonors
6
Drug Likeness
0.273
Num Hacceptors
11
Isomeric Smiles
COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)C(=O)O)O)O)O)O)O
Canonical Smiles
COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O
Molecular Weight
476.100
Molecule Formula
C22H20O12
Molecular Formula
C22H20O12
Molecular Formula
C22H20O12
Molecular Formula
C22H20O12
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.008
Quantitative Estimate Of Drug Likeness（Qed）
0.273