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
- 10830
- Core Entity Id
- 15200
- Source Entity Count
- 1
- Preferred Name
- Angustiamarin
- Name En
- Pubchem Id
- 11968682
- Smiles Canonical
- COC1=C(C=CC(=C1)C=CC(=O)OC2C(OC(C(C2O)O)OC3C(C4(CCOC(=O)C4=CO3)O)C=C)CO)O
- Molecular Formula
- C26H30O13
- Molecular Weight
- 550.5130
- Inchikey
- YZIHSPLEUDRBMV-PMSFWTMUSA-N
- Inchi
- InChI=1S/C26H30O13/c1-3-14-24(36-12-15-23(32)35-9-8-26(14,15)33)39-25-21(31)20(30)22(18(11-27)37-25)38-19(29)7-5-13-4-6-16(28)17(10-13)34-2/h3-7,10,12,14,18,20-22,24-25,27-28,30-31,33H,1,8-9,11H2,2H3/b7-5+/t14-,18+,20-,21+,22-,24?,25-,26+/m0/s1
- Isomeric Smiles
- COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]2[C@H](O[C@H]([C@@H]([C@@H]2O)O)OC3[C@@H]([C@@]4(CCOC(=O)C4=CO3)O)C=C)CO)O
- Cas Id
- Ob Score
- Mol Logp
- -0.4982
- Num H Donors
- 5
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1580
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Angustiamarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Angustiamarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Angustiamarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
angustiamarin
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016132
Npass
NPC92260
Tcmid
1243
Pub Chem
11968682
Tcmbank
TCMBANKIN018937
Etcm Ingredient
Angustiamarin
Itcmdb Generated
ITX-INGREDIENT-A05D0A488B39
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H30O13/c1-3-14-24(36-12-15-23(32)35-9-8-26(14,15)33)39-25-21(31)20(30)22(18(11-27)37-25)38-19(29)7-5-13-4-6-16(28)17(10-13)34-2/h3-7,10,12,14,18,20-22,24-25,27-28,30-31,33H,1,8-9,11H2,2H3/b7-5+/t14-,18+,20-,21+,22-,24?,25-,26+/m0/s1
Mol Wt
550.5130000000004
Smiles
COC1=C(C=CC(=C1)C=CC(=O)OC2C(OC(C(C2O)O)OC3C(C4(CCOC(=O)C4=CO3)O)C=C)CO)O
Mol Log P
-0.4982000000000001
In Ch Ikey
YZIHSPLEUDRBMV-PMSFWTMUSA-N
Num Hdonors
5
Drug Likeness
0.158
Num Hacceptors
13
Isomeric Smiles
COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]2[C@H](O[C@H]([C@@H]([C@@H]2O)O)OC3[C@@H]([C@@]4(CCOC(=O)C4=CO3)O)C=C)CO)O
Canonical Smiles
COC1=C(C=CC(=C1)C=CC(=O)OC2C(OC(C(C2O)O)OC3C(C4(CCOC(=O)C4=CO3)O)C=C)CO)O
Molecular Weight
550.170
Molecular Formula
C26H30O13
Molecular Formula
C26H30O13
Molecular Formula
C26H30O13
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.332
Quantitative Estimate Of Drug Likeness（Qed）
0.158