Relationship Network
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30155
- Core Entity Id
- 36703
- Source Entity Count
- 1
- Preferred Name
- Plantainoside c
- Name En
- Pubchem Id
- 45359577
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC(=C(C=C3)O)O)COC(=O)C=CC4=CC(=C(C=C4)O)OC)O)O)O)O
- Molecular Formula
- C30H38O15
- Molecular Weight
- 638.6190
- Inchikey
- OFNCUIXPAFLTJZ-PYQKQGIYSA-N
- Inchi
- InChI=1S/C30H38O15/c1-14-23(35)25(37)26(38)30(43-14)45-28-24(36)21(13-42-22(34)8-5-15-4-7-18(32)20(12-15)40-2)44-29(27(28)39)41-10-9-16-3-6-17(31)19(33)11-16/h3-8,11-12,14,21,23-33,35-39H,9-10,13H2,1-2H3/b8-5+/t14-,21+,23-,24+,25+,26+,27+,28-,29+,30-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCC3=CC(=C(C=C3)O)O)COC(=O)/C=C/C4=CC(=C(C=C4)O)OC)O)O)O)O
- Cas Id
- Ob Score
- 4.5650
- Mol Logp
- -0.7129
- Num H Donors
- 8
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.0860
- Polar Surface Area
- 234.0000
- Molecular Volume
- 404.0000
- Alogp
- 1.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Plantainoside C
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Plantainoside C
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Plantainoside C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Plantainoside c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Plantainoside c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
plantainoside C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
大叶醉鱼草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA YE ZUI YU CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Orangeeye Butterflybush
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
.beta.-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 3-O-(6-deoxy-.alpha.-L-mannopyranosyl)-6-O-[(2E)-3-(3-hydroxy-4-methoxyphenyl)-1-oxo-2-propenyl]-
Role
alias
Source
TCMBank
Preferred
No
Name
136083-86-8
Role
alias
Source
HERB_v2
Preferred
No
Name
136083-86-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
AIDS112622
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS040735945
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040735945
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00384589-01![(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00384589-01![(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
plantainoside c
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
大叶醉鱼草DA YE ZUI YU CAOOrangeeye Butterflybush.beta.-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 3-O-(6-deoxy-.alpha.-L-mannopyranosyl)-6-O-[(2E)-3-(3-hydroxy-4-methoxyphenyl)-1-oxo-2-propenyl]-136083-86-8AIDS112622AKOS040735945NCGC00384589-01![(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040172
Npass
NPC82391
Tcmid
17495
Tcmsp
MOL007807
Sym Map
SMIT09175
Tcm Id
1582
Pub Chem
453595776476335
Tcmbank
TCMBANKIN040765
Etcm Ingredient
plantainoside C
Itcmdb Generated
ITX-INGREDIENT-8C1DF31EF2A4
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
1
In Ch I
InChI=1S/C30H38O15/c1-14-23(35)25(37)26(38)30(43-14)45-28-24(36)21(13-42-22(34)8-5-15-4-7-18(32)20(12-15)40-2)44-29(27(28)39)41-10-9-16-3-6-17(31)19(33)11-16/h3-8,11-12,14,21,23-33,35-39H,9-10,13H2,1-2H3/b8-5+/t14-,21+,23-,24+,25+,26+,27+,28-,29+,30-/m0/s1
Mol Wt
638.6190000000006
37 Flag
37
C Count
30
Mol Log P
-0.7128999999999999
N Count
0
O Count
15
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
OFNCUIXPAFLTJZ-PYQKQGIYSA-N
Ob Score
4.5654.5653494.565349179
Suppress
0
Tcm Name
大叶醉鱼草
Tcm Name2
DA YE ZUI YU CAO
Mol2 Path
/TCM_database/2007_3d_all/17509.mol2
Reference
1127, 3264
Num Hdonors
8
Tcm Name En
Orangeeye Butterflybush
Num H Donors
8
Drug Likeness
0.086
Num Hacceptors
15
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCC3=CC(=C(C=C3)O)O)COC(=O)/C=C/C4=CC(=C(C=C4)O)OC)O)O)O)O
Molecule Weight
638.68
Num H Acceptors
15
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC(=C(C=C3)O)O)COC(=O)C=CC4=CC(=C(C=C4)O)OC)O)O)O)O
Herb Alias Names
136083-86-8AKOS040735945NCGC00384589-01![(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Molecular Weight
638.220
Molecular Volume
404
Molecular Weight
638.6 g/mol
Molecular Formula
C30H38O15
Molecular Formula
C30H38O15
Num Rotatable Bonds
11
Num Rotatable Bonds
12
Molecular Polar Surface Area
234
Fda Maximum Daily Dose (Fdamdd)
0.005
Quantitative Estimate Of Drug Likeness（Qed）
0.086