IngredientID 15785

Cyclocarioside a

C43H72O13

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 15785
Core Entity Id: 20715
Source Entity Count: 1
Preferred Name: Cyclocarioside a
Name En
Pubchem Id: 3036134
Smiles Canonical: CC1CC2C(C(CCC2(C3C1C4(CCC(C4C(C3)OC5C(C(C(C(O5)C)O)O)O)C6(CCC(O6)C(C)(C)O)C)C)C)OC7C(C(C(O7)COC(=O)C)O)O)(C)C
Molecular Formula: C43H72O13
Molecular Weight: 797.0360
Inchikey: NKAYJMFKKMUJQU-ZFIFBBNOSA-N
Inchi: InChI=1S/C43H72O13/c1-20-17-27-39(4,5)28(55-38-35(48)33(46)26(54-38)19-51-22(3)44)12-15-41(27,8)24-18-25(53-37-36(49)34(47)32(45)21(2)52-37)31-23(11-14-42(31,9)30(20)24)43(10)16-13-29(56-43)40(6,7)50/h20-21,23-38,45-50H,11-19H2,1-10H3/t20?,21-,23?,24?,25-,26-,27?,28?,29?,30?,31?,32-,33-,34-,35+,36+,37-,38-,41+,42+,43-/m0/s1
Isomeric Smiles: C[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC3C(C(CC4[C@@]3(CCC(C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H](O5)COC(=O)C)O)O)C)C)[C@@]6(C2C(CC6)[C@@]7(CCC(O7)C(C)(C)O)C)C)O)O)O
Cas Id
Ob Score
Mol Logp: 3.4536
Num H Donors: 6
Num H Acceptors: 13
Num Rotatable Bonds: 8
Drug Likeness: 0.1550
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Cyclocarioside A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Cyclocarioside a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cyclocarioside a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

青钱柳

Role

TCM_name

Source

TCMBank

Preferred

Name

QING QIAN LIU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Roundwingfruit Cyclocarya

Role

TCM_name_en

Source

TCMBank

Preferred

Name

146109-34-4

Role

alias

Source

HERB_v2

Preferred

Name

146109-34-4

Role

alias

Source

itcmdb_public

Preferred

Name

20,24-Epoxydammarane-(3beta,12beta,24R)-12-O-alpha-L-rhamnopyranosyl-25-hydroxy-3-O-alpha-(5'-O-acetyl)-L-arabinofuranoside

Role

alias

Source

HERB_v2

Preferred

Name

20,24-Epoxydammarane-(3beta,12beta,24R)-12-O-alpha-L-rhamnopyranosyl-25-hydroxy-3-O-alpha-(5'-O-acetyl)-L-arabinofuranoside

Role

alias

Source

itcmdb_public

Preferred

Name

[(2S,3R,4R,5R)-3,4-dihydroxy-5-[[(10R,12S,14R)-17-[(2S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,7,10,14-pentamethyl-12-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxolan-2-yl]methyl acetate

Role

alias

Source

HERB_v2

Preferred

Name

Role

alias

Source

itcmdb_public

Preferred

Name

alpha-L-Mannopyranoside, (3beta,12beta,24R)-3-((5-O-acetyl-alpha-L-arabinofuranosyl)oxy)-20,24-epoxy-25-hydroxy-dammaran-12-yl 6-deoxy-

Role

alias

Source

itcmdb_public

Preferred

Name

alpha-L-Mannopyranoside, (3beta,12beta,24R)-3-((5-O-acetyl-alpha-L-arabinofuranosyl)oxy)-20,24-epoxy-25-hydroxydammaran-12-yl 6-deoxy-

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

青钱柳QING QIAN LIURoundwingfruit Cyclocarya146109-34-420,24-Epoxydammarane-(3beta,12beta,24R)-12-O-alpha-L-rhamnopyranosyl-25-hydroxy-3-O-alpha-(5'-O-acetyl)-L-arabinofuranoside[(2S,3R,4R,5R)-3,4-dihydroxy-5-[[(10R,12S,14R)-17-[(2S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,7,10,14-pentamethyl-12-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxolan-2-yl]methyl acetatealpha-L-Mannopyranoside, (3beta,12beta,24R)-3-((5-O-acetyl-alpha-L-arabinofuranosyl)oxy)-20,24-epoxy-25-hydroxy-dammaran-12-yl 6-deoxy-alpha-L-Mannopyranoside, (3beta,12beta,24R)-3-((5-O-acetyl-alpha-L-arabinofuranosyl)oxy)-20,24-epoxy-25-hydroxydammaran-12-yl 6-deoxy-

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN022181

Tcmid

4481

Pub Chem

3036134

Tcmbank

TCMBANKIN045255

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C43H72O13/c1-20-17-27-39(4,5)28(55-38-35(48)33(46)26(54-38)19-51-22(3)44)12-15-41(27,8)24-18-25(53-37-36(49)34(47)32(45)21(2)52-37)31-23(11-14-42(31,9)30(20)24)43(10)16-13-29(56-43)40(6,7)50/h20-21,23-38,45-50H,11-19H2,1-10H3/t20?,21-,23?,24?,25-,26-,27?,28?,29?,30?,31?,32-,33-,34-,35+,36+,37-,38-,41+,42+,43-/m0/s1

Mol Wt

797.0360000000001

Mol Log P

3.453600000000005

In Ch Ikey

NKAYJMFKKMUJQU-ZFIFBBNOSA-N

Tcm Name

青钱柳

Tcm Name2

QING QIAN LIU

Mol2 Path

/TCM_database/2007_3d_all/04482.mol2

Reference

246

Num Hdonors

Tcm Name En

Roundwingfruit Cyclocarya

Drug Likeness

0.155

Num Hacceptors

Isomeric Smiles

C[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC3C(C(CC4[C@@]3(CCC(C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H](O5)COC(=O)C)O)O)C)C)[C@@]6(C2C(CC6)[C@@]7(CCC(O7)C(C)(C)O)C)C)O)O)O

Canonical Smiles

CC1CC2C(C(CCC2(C3C1C4(CCC(C4C(C3)OC5C(C(C(C(O5)C)O)O)O)C6(CCC(O6)C(C)(C)O)C)C)C)OC7C(C(C(O7)COC(=O)C)O)O)(C)C

Herb Alias Names

146109-34-420,24-Epoxydammarane-(3beta,12beta,24R)-12-O-alpha-L-rhamnopyranosyl-25-hydroxy-3-O-alpha-(5'-O-acetyl)-L-arabinofuranosidealpha-L-Mannopyranoside, (3beta,12beta,24R)-3-((5-O-acetyl-alpha-L-arabinofuranosyl)oxy)-20,24-epoxy-25-hydroxydammaran-12-yl 6-deoxy-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[[(10R,12S,14R)-17-[(2S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,7,10,14-pentamethyl-12-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxolan-2-yl]methyl acetate20,24-epoxydammarane-(3 beta,12 beta,24R)-12-O-alpha-L-rhamnopyranosyl-25-hydroxy-3-O-alpha-(5'-O-acetyl)-L-arabinofuranosidealpha-L-Mannopyranoside, (3beta,12beta,24R)-3-((5-O-acetyl-alpha-L-arabinofuranosyl)oxy)-20,24-epoxy-25-hydroxy-dammaran-12-yl 6-deoxy-

Molecular Weight

797 g/mol

Molecular Formula

C43H72O13

Num Rotatable Bonds