ITCMDBv1
IngredientID 3923

3beta,16alpha,28,30-tetrahydroxyolean-11,13(18)-dien-3beta-yl-beta-d-glucopyranosyl-(1→6)-beta-d-[alpha-l-rhamnopyranosyl-(1→4)]-beta-d-glucopyrano-side

C48H78O18

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Relationship Network

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
3923
Core Entity Id
7547
Source Entity Count
1
Preferred Name
3beta,16alpha,28,30-tetrahydroxyolean-11,13(18)-dien-3beta-yl-beta-d-glucopyranosyl-(1→6)-beta-d-[alpha-l-rhamnopyranosyl-(1→4)]-beta-d-glucopyrano-side
Name En
Pubchem Id
91758420
Smiles Canonical
CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC5=C6CC(CCC6(C(CC54C)O)CO)(C)C)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O
Molecular Formula
C48H78O18
Molecular Weight
943.1340
Inchikey
CXSXBHMYYCPTHP-QZXFRBLOSA-N
Inchi
InChI=1S/C48H78O18/c1-22-31(54)38(65-40-36(59)34(57)32(55)25(18-49)62-40)39(66-41-37(60)35(58)33(56)26(19-50)63-41)42(61-22)64-30-11-12-44(4)27(45(30,5)20-51)10-13-46(6)28(44)9-8-23-24-16-43(2,3)14-15-48(24,21-52)29(53)17-47(23,46)7/h8-9,22,25-42,49-60H,10-21H2,1-7H3/t22-,25-,26-,27-,28-,29+,30+,31+,32-,33-,34+,35+,36-,37-,38+,39-,40+,41+,42+,44+,45+,46-,47-,48-/m1/s1
Isomeric Smiles
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=CC5=C6CC(CC[C@@]6([C@H](C[C@]54C)O)CO)(C)C)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
Cas Id
Ob Score
Mol Logp
-0.4952
Num H Donors
12
Num H Acceptors
18
Num Rotatable Bonds
10
Drug Likeness
0.1230
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
3beta,16alpha,28,30-tetrahydroxyolean-11,13(18)-dien-3beta-yl-beta-d-glucopyranosyl-(1→6)-beta-d-[alpha-l-rhamnopyranosyl-(1→4)]-beta-d-glucopyrano-side
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3beta,16alpha,28,30-tetrahydroxyolean-11,13(18)-dien-3beta-yl-beta-d-glucopyranosyl-(1→6)-beta-d-[alpha-l-rhamnopyranosyl-(1→4)]-beta-d-glucopyrano-side
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8S,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8S,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
152580-79-5
Role
alias
Source
HERB_v2
Preferred
No
Name
152580-79-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS037515080
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS037515080
Role
alias
Source
itcmdb_public
Preferred
No
Name
Buddlejasaponin Ivb
Role
alias
Source
HERB_v2
Preferred
No
Name
BuddlejasaponinIvb
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCG-270585
Role
alias
Source
HERB_v2
Preferred
No
Name
CCG-270585
Role
alias
Source
itcmdb_public
Preferred
No
Name
Clinodiside A
Role
alias
Source
HERB_v2
Preferred
No
Name
Clinodiside A
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-61935
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-61935
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N2138
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2138
Role
alias
Source
itcmdb_public
Preferred
No
Name
Stellarinpin A
Role
alias
Source
HERB_v2
Preferred
No
Name
Stellarinpin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
s9074
Role
alias
Source
HERB_v2
Preferred
No
Name
s9074
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8S,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol152580-79-5AKOS037515080Buddlejasaponin IvbBuddlejasaponinIvbCCG-270585Clinodiside ADA-61935HY-N2138Stellarinpin As9074

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN008027
Tcmid
21124
Pub Chem
91758420

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C48H78O18/c1-22-31(54)38(65-40-36(59)34(57)32(55)25(18-49)62-40)39(66-41-37(60)35(58)33(56)26(19-50)63-41)42(61-22)64-30-11-12-44(4)27(45(30,5)20-51)10-13-46(6)28(44)9-8-23-24-16-43(2,3)14-15-48(24,21-52)29(53)17-47(23,46)7/h8-9,22,25-42,49-60H,10-21H2,1-7H3/t22-,25-,26-,27-,28-,29+,30+,31+,32-,33-,34+,35+,36-,37-,38+,39-,40+,41+,42+,44+,45+,46-,47-,48-/m1/s1
Mol Wt
943.1340000000008
Mol Log P
-0.4951999999999936
In Ch Ikey
CXSXBHMYYCPTHP-QZXFRBLOSA-N
Num Hdonors
12
Drug Likeness
0.123
Num Hacceptors
18
Isomeric Smiles
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=CC5=C6CC(CC[C@@]6([C@H](C[C@]54C)O)CO)(C)C)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC5=C6CC(CCC6(C(CC54C)O)CO)(C)C)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O
Herb Alias Names
Buddlejasaponin Ivb152580-79-5(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8S,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triolBuddlejasaponinIvbStellarinpin AClinodiside AHY-N2138s9074AKOS037515080CCG-270585DA-61935
Molecular Formula
C48H78O18
Num Rotatable Bonds
10