IngredientID 15180

Corchorosol a

C29H44O9

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Herb: 3Ingredient: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 15180
Core Entity Id: 20038
Source Entity Count: 1
Preferred Name: Corchorosol a
Name En
Pubchem Id: 4254782
Smiles Canonical: C1([H])([H])C([H])([H])[C@](C([H])([H])O[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C2=C([H])C(=O)OC2([H])[H])C([H])([H])C3([H])[H])[C@]34O[H])[C@@]4([H])C([H])([H])C5([H])[H ])[C@@]5(O[H])C([H])([H])[C@@]1([H])O[C@@]6([H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])O6
Molecular Formula: C29H44O9
Molecular Weight: 536.6620
Inchikey: KISYRRMFQYIIFQ-UHFFFAOYSA-N
Inchi: InChI=1S/C29H44O9/c1-16-25(33)22(31)12-24(37-16)38-18-3-8-27(15-30)20-4-7-26(2)19(17-11-23(32)36-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h11,16,18-22,24-25,30-31,33-35H,3-10,12-15H2,1-2H3
Isomeric Smiles: CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)CO)O)O
Cas Id
Ob Score
Mol Logp: 1.5726
Num H Donors: 5
Num H Acceptors: 9
Num Rotatable Bonds: 4
Drug Likeness: 0.2670
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Corchorosol A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Corchorosol A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Corchorosol a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Corchorosol a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

黄麻叶

Role

TCM_name

Source

TCMBank

Preferred

Name

HUANG MA YE

Role

TCM_name2

Source

TCMBank

Preferred

Name

Roundpod jute Leaf

Role

TCM_name_en

Source

TCMBank

Preferred

Name

3-[3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-uran-5-one

Role

alias

Source

itcmdb_public

Preferred

Name

3-[3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-uran-5-one

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:169214

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:169214

Role

alias

Source

HERB_v2

Preferred

Name

黄白糖芥甙

Role

TCM_name

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

黄麻叶HUANG MA YERoundpod jute Leaf3-[3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-uran-5-oneCHEBI:169214黄白糖芥甙

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN021444

Npass

NPC27613

Tcmid

4037

Pub Chem

4254782

Tcmbank

TCMBANKIN055494TCMBANKIN060285

Etcm Ingredient

Corchorosol A

Itcmdb Generated

ITX-INGREDIENT-877A36A3D0C4ITX-INGREDIENT-F3977EEB5458

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C29H44O9/c1-16-25(33)22(31)12-24(37-16)38-18-3-8-27(15-30)20-4-7-26(2)19(17-11-23(32)36-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h11,16,18-22,24-25,30-31,33-35H,3-10,12-15H2,1-2H3

Mol Wt

536.6620000000005

Smiles

C1([H])([H])C([H])([H])[C@](C([H])([H])O[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C2=C([H])C(=O)OC2([H])[H])C([H])([H])C3([H])[H])[C@]34O[H])[C@@]4([H])C([H])([H])C5([H])[H ])[C@@]5(O[H])C([H])([H])[C@@]1([H])O[C@@]6([H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])O6

Mol Log P

1.5726

In Ch Ikey

KISYRRMFQYIIFQ-UHFFFAOYSA-N

Tcm Name

黄麻叶

Tcm Name2

HUANG MA YE

Mol2 Path

/TCM_database/2003_3d_all/1617.mol2

Reference

Num Hdonors

Tcm Name En

Roundpod jute Leaf

Drug Likeness

0.267

Num Hacceptors

Isomeric Smiles

CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)CO)O)O

Canonical Smiles

CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)CO)O)O

Herb Alias Names

CHEBI:1692143-[3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-uran-5-one

Molecular Weight

536.300

Molecular Weight

576.7 g/mol

Molecular Formula

C29H44O9

Molecular Formula

C29H44O9

Molecular Formula

C29H44O9

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.965

Quantitative Estimate Of Drug Likeness（Qed）

0.319