Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Target: 2Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17993
- Core Entity Id
- 23176
- Source Entity Count
- 1
- Preferred Name
- Ellagitannin
- Name En
- Pubchem Id
- 10033935
- Smiles Canonical
- CC(=O)CC1(C(=O)C=C2C3C1(OC4=C3C(=CC(=C4O)O)C(=O)OC5C6COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)OC5C(C(O6)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC2=O)O)O)O)O)O)O)O)O
- Molecular Formula
- C44H32O27
- Molecular Weight
- 992.7130
- Inchikey
- DVBQHEGQMJLCBQ-VFBNLJSFSA-N
- Inchi
- InChI=1S/C44H32O27/c1-10(45)8-43(63)22(51)7-15-26-25-14(6-20(50)30(55)34(25)71-44(26,43)64)40(61)67-33-21-9-65-38(59)12-4-18(48)28(53)31(56)23(12)24-13(5-19(49)29(54)32(24)57)39(60)68-35(33)36(69-41(15)62)42(66-21)70-37(58)11-2-16(46)27(52)17(47)3-11/h2-7,21,26,33,35-36,42,46-50,52-57,63-64H,8-9H2,1H3/t21-,26-,33-,35+,36-,42+,43-,44+/m1/s1
- Isomeric Smiles
- CC(=O)C[C@]1(C(=O)C=C2[C@H]3[C@@]1(OC4=C3C(=CC(=C4O)O)C(=O)O[C@@H]5[C@H]6COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O[C@@H]5[C@H]([C@@H](O6)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC2=O)O)O)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.0722
- Num H Donors
- 13
- Num H Acceptors
- 27
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.0720
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ellagitannin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ellagitannin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ellagitannin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ellagitannin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025011
Npass
NPC159334
Tcmid
25183
Sym Map
SMIT02448
Tcm Id
106214644
Pub Chem
10033935
Etcm Ingredient
ellagitannin
Itcmdb Generated
ITX-INGREDIENT-33BA4B5695CC
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C44H32O27/c1-10(45)8-43(63)22(51)7-15-26-25-14(6-20(50)30(55)34(25)71-44(26,43)64)40(61)67-33-21-9-65-38(59)12-4-18(48)28(53)31(56)23(12)24-13(5-19(49)29(54)32(24)57)39(60)68-35(33)36(69-41(15)62)42(66-21)70-37(58)11-2-16(46)27(52)17(47)3-11/h2-7,21,26,33,35-36,42,46-50,52-57,63-64H,8-9H2,1H3/t21-,26-,33-,35+,36-,42+,43-,44+/m1/s1
Mol Wt
992.713000000001
Mol Log P
-0.0721999999999981
Version
v1,v2
In Ch Ikey
DVBQHEGQMJLCBQ-VFBNLJSFSA-N
Suppress
0
Num Hdonors
13
Drug Likeness
0.072
Num Hacceptors
27
Isomeric Smiles
CC(=O)C[C@]1(C(=O)C=C2[C@H]3[C@@]1(OC4=C3C(=CC(=C4O)O)C(=O)O[C@@H]5[C@H]6COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O[C@@H]5[C@H]([C@@H](O6)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC2=O)O)O)O)O)O)O)O)O
Canonical Smiles
CC(=O)CC1(C(=O)C=C2C3C1(OC4=C3C(=CC(=C4O)O)C(=O)OC5C6COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)OC5C(C(O6)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC2=O)O)O)O)O)O)O)O)O
Molecular Weight
320.020
Molecular Formula
C14H8O9
Molecular Formula
C44H32O27
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.025
Quantitative Estimate Of Drug Likeness（Qed）
0.219