IngredientID 22511

Isocrenatoside

C29H34O15

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Herb: 1Ingredient: 1Target: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 22511
Core Entity Id: 28206
Source Entity Count: 1
Preferred Name: Isocrenatoside
Name En
Pubchem Id: 44559534
Smiles Canonical: CC1C(C(C(C(O1)OC2C(C(OC3C2OC(CO3)C4=CC(=C(C=C4)O)O)COC(=O)C=CC5=CC(=C(C=C5)O)O)O)O)O)O
Molecular Formula: C29H34O15
Molecular Weight: 622.5760
Inchikey: FYNJOHBQQZWZTB-WLLRULDYSA-N
Inchi: InChI=1S/C29H34O15/c1-12-22(35)24(37)25(38)28(41-12)44-26-23(36)20(11-39-21(34)7-3-13-2-5-15(30)17(32)8-13)43-29-27(26)42-19(10-40-29)14-4-6-16(31)18(33)9-14/h2-9,12,19-20,22-33,35-38H,10-11H2,1H3/b7-3+/t12-,19+,20+,22-,23+,24+,25+,26-,27+,28-,29+/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]3[C@@H]2O[C@H](CO3)C4=CC(=C(C=C4)O)O)COC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O)O
Cas Id
Ob Score
Mol Logp: -0.4794
Num H Donors: 8
Num H Acceptors: 15
Num Rotatable Bonds: 7
Drug Likeness: 0.1110
Polar Surface Area: 234.0000
Molecular Volume: 379.0000
Alogp: 0.0000

Names

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

Name

Isocrenatoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Isocrenatoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Isocrenatoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Isocrenatoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

南川冠唇花

Role

TCM_name

Source

TCMBank

Preferred

Name

NAN CHUAN GUAN CHUN HUA

Role

TCM_name2

Source

TCMBank

Preferred

Name

Prain Microtoena

Role

TCM_name_en

Source

TCMBank

Preferred

Name

((2S,4aR,6R,7R,8S,8aR)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3,4a,6,7,8,8a-hexahydro-2H-pyrano(2,3-b)(1,4)dioxin-6-yl)methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Role

alias

Source

itcmdb_public

Preferred

Name

221895-09-6

Role

alias

Source

itcmdb_public

Preferred

Name

221895-09-6

Role

alias

Source

HERB_v2

Preferred

Name

BDBM50143048

Role

alias

Source

itcmdb_public

Preferred

Name

BDBM50143048

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL402471

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL402471

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID70659483

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID70659483

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N11970

Role

alias

Source

HERB_v2

Preferred

Name

HY-N11970

Role

alias

Source

itcmdb_public

Preferred

Name

NSC-729650

Role

alias

Source

itcmdb_public

Preferred

Name

NSC729650

Role

alias

Source

HERB_v2

Preferred

Name

[(2S,4aR,6R,7R,8S,8aR)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-6-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

南川冠唇花NAN CHUAN GUAN CHUN HUAPrain Microtoena((2S,4aR,6R,7R,8S,8aR)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3,4a,6,7,8,8a-hexahydro-2H-pyrano(2,3-b)(1,4)dioxin-6-yl)methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate221895-09-6BDBM50143048CHEMBL402471DTXSID70659483HY-N11970NSC-729650NSC729650[(2S,4aR,6R,7R,8S,8aR)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-6-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN030616

Npass

NPC265648

Tcmid

11347

Pub Chem

44559534

Tcmbank

TCMBANKIN045497

Etcm Ingredient

Isocrenatoside

Itcmdb Generated

ITX-INGREDIENT-287CB6B03510

Attributes

Merged source attributes and domain-specific metadata.

Alog P

In Ch I

InChI=1S/C29H34O15/c1-12-22(35)24(37)25(38)28(41-12)44-26-23(36)20(11-39-21(34)7-3-13-2-5-15(30)17(32)8-13)43-29-27(26)42-19(10-40-29)14-4-6-16(31)18(33)9-14/h2-9,12,19-20,22-33,35-38H,10-11H2,1H3/b7-3+/t12-,19+,20+,22-,23+,24+,25+,26-,27+,28-,29+/m0/s1

Mol Wt

622.5760000000007

37 Flag

C Count

Mol Log P

-0.4794000000000007

N Count

O Count

P Count

S Count

In Ch Ikey

FYNJOHBQQZWZTB-WLLRULDYSA-N

Tcm Name

南川冠唇花

Tcm Name2

NAN CHUAN GUAN CHUN HUA

Mol2 Path

/TCM_database/2007_3d_all/11350.mol2

Reference

4752

Num Hdonors

Tcm Name En

Prain Microtoena

Num H Donors

Drug Likeness

0.111

Num Hacceptors

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]3[C@@H]2O[C@H](CO3)C4=CC(=C(C=C4)O)O)COC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O)O

Num H Acceptors

Canonical Smiles

CC1C(C(C(C(O1)OC2C(C(OC3C2OC(CO3)C4=CC(=C(C=C4)O)O)COC(=O)C=CC5=CC(=C(C=C5)O)O)O)O)O)O

Herb Alias Names

221895-09-6[(2S,4aR,6R,7R,8S,8aR)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-6-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate((2S,4aR,6R,7R,8S,8aR)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3,4a,6,7,8,8a-hexahydro-2H-pyrano(2,3-b)(1,4)dioxin-6-yl)methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoateCHEMBL402471DTXSID70659483BDBM50143048HY-N11970NSC729650NSC-729650

Molecular Weight

622.190

Molecular Volume

379

Molecular Weight

623

Molecular Formula

C29H34O15

Molecular Formula

C29H34O15

Num Rotatable Bonds

Molecular Polar Surface Area

234

Fda Maximum Daily Dose (Fdamdd)

0.067

Quantitative Estimate Of Drug Likeness（Qed）

0.111