ITCMDBv1
IngredientID 27573

65669-84-3

C30H48O6

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Herb: 12Ingredient: 1Target: 3Links: 16
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
27573
Core Entity Id
33834
Source Entity Count
1
Preferred Name
65669-84-3
Name En
Pubchem Id
100956042
Smiles Canonical
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1(C)O)C)C(=O)O
Molecular Formula
C30H48O6
Molecular Weight
504.7080
Inchikey
WKKBYJLXSKPKSC-FOPKSECYSA-N
Inchi
InChI=1S/C30H48O6/c1-17-9-12-30(24(34)35)14-13-27(4)18(22(30)29(17,6)36)7-8-21-25(2)15-19(32)23(33)26(3,16-31)20(25)10-11-28(21,27)5/h7,17,19-23,31-33,36H,8-16H2,1-6H3,(H,34,35)/t17-,19-,20-,21-,22-,23+,25+,26+,27-,28-,29-,30+/m1/s1
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
Cas Id
95262-48-9
Ob Score
14.8480
Mol Logp
1.4061
Num H Donors
5
Num H Acceptors
11
Num Rotatable Bonds
2
Drug Likeness
0.1600
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Myrianthic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Niga Ichigoside F1
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl] (1R,2R,4As,6Ar,6As,6Br,8Ar,9R,10R,11R,12Ar,14Bs)-1,10,11-Trihydroxy-9-(Hydroxymethyl)-1,2,6A,6B,9,12A-Hexamethyl-2,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-4A-Carboxylate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
23-hydroxytormentic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2alpha,3beta,19alpha,23-tetrahydroxyurs-l2-en-28-oic acid beta-d-glucopyranosyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2alpha,3beta,19alpha,23-tetrahydroxyurs-l2-en-28-oic acid beta-d-glucopyranosyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
65669-84-3
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
65669-84-3
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
65669-84-3
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Myrianthic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Myrianthic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Myrianthic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Myrianthic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Niga-Ichigoside F1
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Niga-Ichigoside F1 Aglycone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Niga-Ichigoside F2
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Niga-ichigoside F1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Niga-ichigoside F1 aglycone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Niga-ichigoside F2
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Niga-ichigoside f1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Niga-ichigoside f1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Niga-ichigoside f1 aglycone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Niga-ichigoside f1 aglycone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Niga-ichigoside f2
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Niga-ichigoside f2
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pruvuloside B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pruvuloside B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pruvuloside B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pruvuloside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pruvuloside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl] (1R,2R,4As,6Ar,6As,6Br,8Ar,9R,10R,11R,12Ar,14Bs)-1,10,11-Trihydroxy-9-(Hydroxymethyl)-1,2,6A,6B,9,12A-Hexamethyl-2,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-4A-Carboxylate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1r,2r,4as,6ar,6as,6br,8ar,9r,10r,11r,12ar,14bs)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1r,2r,4as,6ar,6as,6br,8ar,9r,10r,11r,12ar,14bs)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
myrianthic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
pentologenin 5-O-β-D-glucopyrannoside;niga-ichigoside f1;pruvuloside b;niga-ichigoside f2;nigainchigoside F1;2α,3β,19α,23-tetrahydroxyurs-l2-en-28-oic acid β-D-glucopyranosyl ester;nigachigoside f1;niga ichigoside F1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
夏枯草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
小叶悬钩子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
粗叶悬钩子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CU YE XUAN GOU Z
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
XIA KU CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
XIAO YE XUAN GOU ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Selfheal
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Small-leaf Raspberry
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,12a-hexamethyl-9-methylol-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydrop
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2alpha,3beta)-2,3,19,23-tetrahydroxyurs-12-en-28-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2alpha,3beta)-2,3,19,23-tetrahydroxyurs-12-en-28-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
19
Role
alias
Source
HERB_v2
Preferred
No
Name
19 alpha-Hydroxyasiatic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
19Alpha-Hydroxyasiatic Acid
Role
alias
Source
HERB_v2
Preferred
No
Name
19alpha-hydroxyasiatic acid-28-O-beta-D-glucopyrannoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
19alpha-hydroxyasiatic acid-28-O-beta-D-glucopyrannoside
Role
alias
Source
HERB_v2
Preferred
No
Name
19|A-Hydroxyasiatic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
23-Hydroxytormenticacid
Role
alias
Source
itcmdb_public
Preferred
No
Name
23-hydroxytormentic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2alpha,3alpha,19,24-Tetrahydroxyurs-12-en-28-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2alpha,3alpha,19,24-Tetrahydroxyurs-12-en-28-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
65669-84-3
Role
alias
Source
HERB_v2
Preferred
No
Name
65669-84-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
70868-78-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
70868-78-9
Role
alias
Source
HERB_v2
Preferred
No
Name
89786-84-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
89786-84-5
Role
alias
Source
HERB_v2
Preferred
No
Name
95262-48-9
Role
alias
Source
HERB_v2
Preferred
No
Name
95262-48-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
A-Hydroxyasiatic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040760595
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040760595
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:67915
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:67915
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:67917
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:67917
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2385208
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2385208
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL449365
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL449365
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10984221
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10984221
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N3228
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N3228
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N8144
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N8144
Role
alias
Source
itcmdb_public
Preferred
No
Name
Myrianthic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Myrianthic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Niga-ichigoside F1
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL5797979
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL5797979
Role
alias
Source
itcmdb_public
Preferred
No
Name
Urs-12-en-28-oic acid, 2,3,19,23-tetrahydroxy-, (2alpha,3alpha,4alpha)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Urs-12-en-28-oic acid, 2,3,19,23-tetrahydroxy-, (2alpha,3alpha,4alpha)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Urs-12-en-28-oic acid, 2,3,19,23-tetrahydroxy-, beta-D-glucopyranosyl ester, (2alpha,3beta,4alpha)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Urs-12-en-28-oic acid, 2,3,19,23-tetrahydroxy-, beta-D-glucopyranosyl ester, (2alpha,3beta,4alpha)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxyl
Role
alias
Source
TCMBank
Preferred
No
Name
meyanthic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
meyanthic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
myrianthicacid
Role
alias
Source
TCMBank
Preferred
No
Name
nigaichigoside F1
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Myrianthic AcidNiga Ichigoside F1[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl] (1R,2R,4As,6Ar,6As,6Br,8Ar,9R,10R,11R,12Ar,14Bs)-1,10,11-Trihydroxy-9-(Hydroxymethyl)-1,2,6A,6B,9,12A-Hexamethyl-2,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-4A-Carboxylate23-hydroxytormentic acid2alpha,3beta,19alpha,23-tetrahydroxyurs-l2-en-28-oic acid beta-d-glucopyranosyl esterNiga-Ichigoside F1Niga-Ichigoside F1 AglyconeNiga-Ichigoside F2Pruvuloside Bpentologenin 5-O-β-D-glucopyrannoside;niga-ichigoside f1;pruvuloside b;niga-ichigoside f2;nigainchigoside F1;2α,3β,19α,23-tetrahydroxyurs-l2-en-28-oic acid β-D-glucopyranosyl ester;nigachigoside f1;niga ichigoside F1夏枯草小叶悬钩子粗叶悬钩子CU YE XUAN GOU ZXIA KU CAOXIAO YE XUAN GOU ZICommon SelfhealSmall-leaf Raspberry(1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,12a-hexamethyl-9-methylol-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl] ester(1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid(1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydrop(1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid(2alpha,3beta)-2,3,19,23-tetrahydroxyurs-12-en-28-oic acid1919 alpha-Hydroxyasiatic acid19Alpha-Hydroxyasiatic Acid19alpha-hydroxyasiatic acid-28-O-beta-D-glucopyrannoside19|A-Hydroxyasiatic acid23-Hydroxytormenticacid2alpha,3alpha,19,24-Tetrahydroxyurs-12-en-28-oic acid70868-78-989786-84-595262-48-9A-Hydroxyasiatic acidAKOS040760595CHEBI:67915CHEBI:67917CHEMBL2385208CHEMBL449365DTXSID10984221HY-N3228HY-N8144SCHEMBL5797979Urs-12-en-28-oic acid, 2,3,19,23-tetrahydroxy-, (2alpha,3alpha,4alpha)-Urs-12-en-28-oic acid, 2,3,19,23-tetrahydroxy-, beta-D-glucopyranosyl ester, (2alpha,3beta,4alpha)-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylmeyanthic acidmyrianthicacidnigaichigoside F1

Cross References

Trusted external identifiers retained for this final record.

Cas
65669-84-389786-84-595262-48-9
Herb
HBIN004120HBIN005195HBIN006671HBIN012030HBIN015344HBIN036075HBIN036914HBIN036916HBIN036917HBIN036918HBIN036919HBIN036921HBIN039182HBIN040979
Npass
NPC247139NPC271138NPC79520NPC9613
Tcmid
151451553015531179932540832742327433588936613389464264242915
Tcmsp
MOL008031MOL008438MOL008439MOL012802
Sym Map
SMIT09368SMIT09730SMIT09731SMIT13532SMIT16853SMIT16854SMIT17351SMIT25708
Tcm Id
108561687120392
Pub Chem
10095604210165256910240139513811389114055729140557351611896918249749036769569902
Tcmbank
TCMBANKIN034607TCMBANKIN038728TCMBANKIN040126TCMBANKIN042607TCMBANKIN046019TCMBANKIN060534TCMBANKIN060535
Etcm Ingredient
M-yrianthic acidMyrianthic acidNiga-ichigoside F1 aglyconePruvuloside B[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Itcmdb Generated
ITX-INGREDIENT-08799F4FFF29ITX-INGREDIENT-2E542B6D0B29ITX-INGREDIENT-36683CC6E520ITX-INGREDIENT-3A4DD536360FITX-INGREDIENT-3C70E2E6C031ITX-INGREDIENT-56297744ABE0ITX-INGREDIENT-7A899047BC71ITX-INGREDIENT-ADA20B1F9E65ITX-INGREDIENT-B0344915E4E1ITX-INGREDIENT-B4EA4EA66B4AITX-INGREDIENT-BD338B31A09BITX-INGREDIENT-CE2462D332F2ITX-INGREDIENT-D9699D7F77BEITX-INGREDIENT-DCF492C48DEE

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C30H48O6/c1-17-9-12-30(24(34)35)14-13-27(4)18(22(30)29(17,6)36)7-8-21-25(2)15-19(32)23(33)26(3,16-31)20(25)10-11-28(21,27)5/h7,17,19-23,31-33,36H,8-16H2,1-6H3,(H,34,35)/t17-,19-,20-,21-,22-,23+,25+,26+,27-,28-,29-,30+/m1/s1InChI=1S/C30H48O6/c1-17-9-12-30(24(34)35)14-13-27(4)18(22(30)29(17,6)36)7-8-21-25(2)15-19(32)23(33)26(3,16-31)20(25)10-11-28(21,27)5/h7,17,19-23,31-33,36H,8-16H2,1-6H3,(H,34,35)/t17-,19-,20-,21-,22-,23-,25+,26+,27-,28-,29-,30+/m1/s1InChI=1S/C36H58O11/c1-18-9-12-36(30(44)47-29-26(42)25(41)24(40)21(16-37)46-29)14-13-33(4)19(27(36)35(18,6)45)7-8-23-31(2)15-20(39)28(43)32(3,17-38)22(31)10-11-34(23,33)5/h7,18,20-29,37-43,45H,8-17H2,1-6H3/t18-,20-,21-,22-,23-,24-,25+,26-,27-,28+,29+,31+,32+,33-,34-,35-,36+/m1/s1InChI=1S/C36H58O11/c1-18-9-12-36(30(44)47-29-26(42)25(41)24(40)21(16-37)46-29)14-13-33(4)19(27(36)35(18,6)45)7-8-23-31(2)15-20(39)28(43)32(3,17-38)22(31)10-11-34(23,33)5/h7,18,20-29,37-43,45H,8-17H2,1-6H3/t18-,20-,21-,22-,23-,24-,25+,26-,27-,28-,29+,31+,32+,33-,34-,35-,36+/m1/s1InChI=1S/C36H58O11/c1-18-9-12-36(30(44)47-29-26(42)25(41)24(40)21(16-37)46-29)14-13-33(4)19(27(36)35(18,6)45)7-8-23-31(2)15-20(39)28(43)32(3,17-38)22(31)10-11-34(23,33)5/h7,18,20-29,37-43,45H,8-17H2,1-6H3/t18-,20-,21-,22-,23-,24-,25+,26-,27-,28-,29+,31+,32-,33-,34-,35-,36+/m1/s1InChI=1S/C36H58O11/c1-18-9-12-36(30(44)47-29-26(42)25(41)24(40)21(16-37)46-29)14-13-33(4)19(27(36)35(18,6)45)7-8-23-31(2)15-20(39)28(43)32(3,17-38)22(31)10-11-34(23,33)5/h7,18,20-29,37-43,45H,8-17H2,1-6H3/t18-,20?,21-,22-,23-,24-,25+,26-,27-,28+,29+,31+,32+,33-,34-,35-,36+/m1/s1
Mol Wt
504.7080000000003666.8490000000005
Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1(C)O)C)C(=O)OCC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O
Mol Log P
1.40614.147600000000003
Version
v1,v2v2
In Ch Ikey
WKKBYJLXSKPKSC-FOPKSECYSA-NWKKBYJLXSKPKSC-IOWYUGPESA-NWKKBYJLXSKPKSC-JVJIQXRHSA-NWKKBYJLXSKPKSC-ZHWGAMKVSA-NYCOKATFNRPZIIU-MGBZEVKYSA-NYCOKATFNRPZIIU-NIZSJLHKSA-N
Ob Score
14.84814.8480697814.8480716.9597716316.959772;17.047473;14.8480716.9617.04717.047472562.3768129222.3768132.377
Suppress
0
Tcm Name
夏枯草小叶悬钩子粗叶悬钩子
Tcm Name2
CU YE XUAN GOU ZXIA KU CAOXIAO YE XUAN GOU ZI
Mol2 Path
/TCM_database/2007_3d_all/15153.mol2/TCM_database/2007_3d_all/15539.mol2/TCM_database/2007_3d_all/15540.mol2/TCM_database/2007_3d_all/18007.mol2
Reference
2508, 42634541509, 606, 660, 1521, 2508660, 2508,5218
Num Hdonors
58
Tcm Name En
Common SelfhealSmall-leaf Raspberry
Drug Likeness
0.160.361
Num Hacceptors
115
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)OC[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)OC[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)OC[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)OC[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)OC[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H]([C@]5(C)CO)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
Molecule Weight
456.78504.78666.94
Canonical Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1(C)O)C)C(=O)OCC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O
Molecular Weight
456.360504.350666.400
Molecular Weight
504.7504.7 g/mol666.8 g/mol666.84
Molecular Formula
C30H48O3C30H48O6C36H58O11
Molecular Formula
C30H48O6C36H58O11
Molecular Formula
C30H48O6C36H58O11
Num Rotatable Bonds
24
Fda Maximum Daily Dose (Fdamdd)
0.0980.2300.3310.8900.934
Quantitative Estimate Of Drug Likeness（Qed）
0.1600.3610.409