ITCMDBv1
IngredientID 18442

Eriocarpin

C29H38O11

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
18442
Core Entity Id
23678
Source Entity Count
1
Preferred Name
Eriocarpin
Name En
Pubchem Id
441858
Smiles Canonical
CC1CC(C2(C(O1)OC3CC4CC5C6(O5)C(C4(CC3O2)C)C(C(=O)C7(C6(CCC7C8=CC(=O)OC8)O)C)O)O)O
Molecular Formula
C29H38O11
Molecular Weight
562.6120
Inchikey
FKJNCBGJYUAKQQ-MBVMSADQSA-N
Inchi
InChI=1S/C29H38O11/c1-12-6-18(30)29(35)24(37-12)38-16-8-14-9-19-28(40-19)22(25(14,2)10-17(16)39-29)21(32)23(33)26(3)15(4-5-27(26,28)34)13-7-20(31)36-11-13/h7,12,14-19,21-22,24,30,32,34-35H,4-6,8-11H2,1-3H3/t12-,14-,15-,16-,17-,18-,19+,21+,22-,24+,25+,26+,27-,28+,29+/m1/s1
Isomeric Smiles
C[C@@H]1C[C@H]([C@]2([C@@H](O1)O[C@@H]3C[C@@H]4C[C@H]5[C@]6(O5)[C@@H]([C@]4(C[C@H]3O2)C)[C@@H](C(=O)[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)O)O
Cas Id
Ob Score
Mol Logp
0.1028
Num H Donors
4
Num H Acceptors
11
Num Rotatable Bonds
1
Drug Likeness
0.1950
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Eriocarpin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Eriocarpin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Eriocarpin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
eriocarpin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,20R,22R,23S,25R)-3,9,22,23-tetrahydroxy-1,5,20-trimethyl-6-(5-oxo-2H-furan-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacosan-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,20R,22R,23S,25R)-3,9,22,23-tetrahydroxy-1,5,20-trimethyl-6-(5-oxo-2H-furan-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacosan-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3a,11,11a,14-Tetrahydroxy-9,13a,15a-trimethyl-1-(5-oxo-2,5-dihydrofuran-3-yl)octadecahydro-7aH-cyclopenta[7,8]oxireno[8a,9]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxin-15(1H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3a,11,11a,14-Tetrahydroxy-9,13a,15a-trimethyl-1-(5-oxo-2,5-dihydrofuran-3-yl)octadecahydro-7aH-cyclopenta[7,8]oxireno[8a,9]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxin-15(1H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
66419-09-8
Role
alias
Source
HERB_v2
Preferred
No
Name
66419-09-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08865
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08865
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4830
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4830
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90985079
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90985079
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00093743
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00093743
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106496
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106496
Role
alias
Source
itcmdb_public
Preferred
No
Name
毛果马利筋
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAO GUO MA LI JIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hairyfruit MiIkweed*
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,20R,22R,23S,25R)-3,9,22,23-tetrahydroxy-1,5,20-trimethyl-6-(5-oxo-2H-furan-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacosan-4-one3a,11,11a,14-Tetrahydroxy-9,13a,15a-trimethyl-1-(5-oxo-2,5-dihydrofuran-3-yl)octadecahydro-7aH-cyclopenta[7,8]oxireno[8a,9]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxin-15(1H)-one66419-09-8C08865CHEBI:4830DTXSID90985079NS00093743Q27106496毛果马利筋MAO GUO MA LI JINHairyfruit MiIkweed*

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN025583
Npass
NPC188494
Tcmid
7271
Pub Chem
441858
Tcmbank
TCMBANKIN000394TCMBANKIN055894
Etcm Ingredient
Eriocarpin
Itcmdb Generated
ITX-INGREDIENT-68719C6B9213ITX-INGREDIENT-18A1667F5345

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C29H38O11/c1-12-6-18(30)29(35)24(37-12)38-16-8-14-9-19-28(40-19)22(25(14,2)10-17(16)39-29)21(32)23(33)26(3)15(4-5-27(26,28)34)13-7-20(31)36-11-13/h7,12,14-19,21-22,24,30,32,34-35H,4-6,8-11H2,1-3H3/t12-,14-,15-,16-,17-,18-,19+,21+,22-,24+,25+,26+,27-,28+,29+/m1/s1
Mol Wt
562.6120000000005
Smiles
CC1CC(C2(C(O1)OC3CC4CC5C6(O5)C(C4(CC3O2)C)C(C(=O)C7(C6(CCC7C8=CC(=O)OC8)O)C)O)O)O
Mol Log P
0.1028000000000008
In Ch Ikey
FKJNCBGJYUAKQQ-MBVMSADQSA-N
Tcm Name
毛果马利筋
Tcm Name2
MAO GUO MA LI JIN
Mol2 Path
/TCM_database/2003_3d_all/2844.mol2
Reference
658
Num Hdonors
4
Tcm Name En
Hairyfruit MiIkweed*
Drug Likeness
0.195
Num Hacceptors
11
Isomeric Smiles
C[C@@H]1C[C@H]([C@]2([C@@H](O1)O[C@@H]3C[C@@H]4C[C@H]5[C@]6(O5)[C@@H]([C@]4(C[C@H]3O2)C)[C@@H](C(=O)[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)O)O
Canonical Smiles
CC1CC(C2(C(O1)OC3CC4CC5C6(O5)C(C4(CC3O2)C)C(C(=O)C7(C6(CCC7C8=CC(=O)OC8)O)C)O)O)O
Herb Alias Names
66419-09-8(1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,20R,22R,23S,25R)-3,9,22,23-tetrahydroxy-1,5,20-trimethyl-6-(5-oxo-2H-furan-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacosan-4-one(1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,20R,22R,23S,25R)-3,9,22,23-tetrahydroxy-1,5,20-trimethyl-6-(5-oxo-2H-furan-3-yl)-11,17,19,24-tetraoxaheptacyclo(12.12.0.02,10.05,9.010,12.016,25.018,23)hexacosan-4-oneC08865CHEBI:4830DTXSID90985079NS00093743Q271064963a,11,11a,14-Tetrahydroxy-9,13a,15a-trimethyl-1-(5-oxo-2,5-dihydrofuran-3-yl)octadecahydro-7aH-cyclopenta[7,8]oxireno[8a,9]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxin-15(1H)-one
Molecular Weight
562.240
Molecular Weight
562.6 g/mol
Molecular Formula
C29H38O11
Molecular Formula
C29H38O11
Molecular Formula
C29H38O11
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.978
Quantitative Estimate Of Drug Likeness（Qed）
0.245